Abstract
Computational model, technique and the basic principles of operation program complex for quantum-chemical calculations of material's physico-chemical parameters with rare earth elements are discussed. The calculating system is scalable and includes CPU and GPU computational resources. Control and operation of computational jobs and also Globus Toolkit 5 software provides the possibility to join computer users in a unified system of data processing with peer-to-peer architecture. CUDA software is used to integrate graphic processors into calculation system.
Highlights
Universal and specialized program packages of simulation are applied while carrying out the research of new functional material creation
Characteristics and properties of atomic structures are studied in the program complexes GIMM_FPEIP, MATLAB and in program complexes GAMESS, Firefly, Gaussian, HyperChem, MOPAC, ORCA, ADF, PRIRODA, SPARTAN and others
The model described by the given equations was applied in program package Antares for atomic system Al3Ti
Summary
Universal and specialized program packages of simulation are applied while carrying out the research of new functional material creation. The formation and the start of computational jobs in a local or remote data processing system (DPS) is done by means of a client application. The local DPS server distributes and starts computational job on the basis of information about available computational resources This is performed on available CPU and GPU (by means of CUDA) if there is a graphics accelerator. It serves to control jobs which are performed on a local or remote host with use of GRAM. It allows you to start and control GRAM service which work is performed by the system that controls local resources directly on a computational node Two-electron component Gpq (k) contains summation according to filled state: Gp0,qn
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