title: Ð Ð°Ð·ÑÐ°Ð±Ð¾ÑÐºÐ° Ð¿ÑÐ¾Ð³ÑÐ°Ð¼Ð¼Ð½ÑÑ Ð¼Ð¾Ð´ÑÐ»ÐµÐ¹ Ð´Ð»Ñ Ð¾ÑÐ³Ð°Ð½Ð¸Ð·Ð°ÑÐ¸Ð¸ ÑÐºÑÐ¿ÐµÑÐ¸Ð¼ÐµÐ½ÑÐ¾Ð² Ð¸ Ð°Ð½Ð°Ð»Ð¸Ð·Ð° ÑÐµÐ·ÑÐ»ÑÑÐ°ÑÐ¾Ð² Ð¼Ð¾Ð»ÐµÐºÑÐ»ÑÑÐ½Ð¾-Ð´Ð¸Ð½Ð°Ð¼Ð¸ÑÐµÑÐºÐ¾Ð³Ð¾ Ð¼Ð¾Ð´ÐµÐ»Ð¸ÑÐ¾Ð²Ð°Ð½Ð¸Ñ Ð²Ð·Ð°Ð¸Ð¼Ð¾Ð´ÐµÐ¹ÑÑÐ²Ð¸Ñ ÑÑÐºÐ¾ÑÐµÐ½Ð½ÑÑ ÐºÐ»Ð°ÑÑÐµÑÐ½ÑÑ Ð¸Ð¾Ð½Ð¾Ð² Ñ Ð¼Ð¸ÑÐµÐ½ÑÑ
title: Ð²ÑÐ¿ÑÑÐºÐ½Ð°Ñ ÐºÐ²Ð°Ð»Ð¸ÑÐ¸ÐºÐ°ÑÐ¸Ð¾Ð½Ð½Ð°Ñ ÑÐ°Ð±Ð¾ÑÐ° Ð±Ð°ÐºÐ°Ð»Ð°Ð²ÑÐ°
titleType: Subtitle
title: Development of program modules for automation of molecular dynamic simulation of accelerated cluster ion impact modeling and data processing
Creators: name: Ð¡ÑÑÐ¸Ð¶ÐºÐ¸Ð½, ÐÐµÐ½Ð¸Ñ
Publisher: name: Ð¡Ð°Ð½ÐºÑ-ÐÐµÑÐµÑÐ±ÑÑÐ³ÑÐºÐ¸Ð¹ Ð¿Ð¾Ð»Ð¸ÑÐµÑÐ½Ð¸ÑÐµÑÐºÐ¸Ð¹ ÑÐ½Ð¸Ð²ÐµÑÑÐ¸ÑÐµÑ ÐÐµÑÑÐ° ÐÐµÐ»Ð¸ÐºÐ¾Ð³Ð¾
Year: 2024
Subjects: ÐÐ Ð¼Ð¾Ð´ÐµÐ»Ð¸ÑÐ¾Ð²Ð°Ð½Ð¸Ðµ
Ð°Ð²ÑÐ¾Ð¼Ð°ÑÐ¸Ð·Ð°ÑÐ¸Ñ
Python
Docker
MD modeling
automation

description: Ð Ð´Ð°Ð½Ð½Ð¾Ð¹ ÑÐ°Ð±Ð¾ÑÐµ ÑÐ°ÑÑÐ¼Ð¾ÑÑÐµÐ½ Ð¿ÑÐ¾ÑÐµÑÑ ÑÐ°Ð·ÑÐ°Ð±Ð¾ÑÐºÐ¸ Ð°Ð²ÑÐ¾Ð¼Ð°ÑÐ¸Ð·Ð¸ÑÐ¾Ð²Ð°Ð½Ð½Ð¾Ð¹ ÑÐ¸ÑÑÐµÐ¼Ñ Ð¿ÑÐ¾Ð²ÐµÐ´ÐµÐ½Ð¸Ñ Ð¼Ð¾Ð»ÐµÐºÑÐ»ÑÑÐ½Ð¾ Ð´Ð¸Ð½Ð°Ð¼Ð¸ÑÐµÑÐºÐ¾Ð³Ð¾ Ð¼Ð¾Ð´ÐµÐ»Ð¸ÑÐ¾Ð²Ð°Ð½Ð¸Ñ Ð²Ð·Ð°Ð¸Ð¼Ð¾Ð´ÐµÐ¹ÑÑÐ²Ð¸Ñ ÑÑÐºÐ¾ÑÐµÐ½Ð½ÑÑ Ð¸Ð¾Ð½Ð¾Ð² Ñ Ð¿Ð¾Ð²ÐµÑÑÐ½Ð¾ÑÑÑÑ Ð¼Ð¸ÑÐµÐ½Ð¸. ÐÐ° Ð½Ð°ÑÐ°Ð»ÑÐ½Ð¾Ð¼ ÑÑÐ°Ð¿Ðµ Ð±ÑÐ»Ð° Ð¸Ð·ÑÑÐµÐ½Ð° Ð¿ÑÐµÐ´Ð¼ÐµÑÐ½Ð°Ñ Ð¾Ð±Ð»Ð°ÑÑÑ Ð¸ ÑÐ°ÑÑÐ¼Ð¾ÑÑÐµÐ½Ñ ÑÑÑÐµÑÑÐ²ÑÑÑÐ¸Ðµ Ð¿Ð¾Ð´ÑÐ¾Ð´Ñ. ÐÑÐµÐ´Ð»Ð¾Ð¶ÐµÐ½Ñ Ð¼ÐµÑÐ¾Ð´Ñ ÐºÐ»Ð°ÑÑÐ¸ÑÐ¸ÐºÐ°ÑÐ¸Ð¸ ÑÐ°ÑÐ¿ÑÐ»ÐµÐ½Ð½ÑÑ ÑÐ°ÑÑÐ¸Ñ Ð¸ Ð°Ð½Ð°Ð»Ð¸Ð·Ð° Ð¿ÑÐ¾ÑÐ¸Ð»Ñ Ð¿Ð¾Ð²ÐµÑÑÐ½Ð¾ÑÑÐ¸ ÐºÑÐ¸ÑÑÐ°Ð»Ð»Ð°. Ð¢Ð°ÐºÐ¶Ðµ Ð±ÑÐ» Ð¿Ð¾Ð´Ð³Ð¾ÑÐ¾Ð²Ð»ÐµÐ½ Docker ÐºÐ¾Ð½ÑÐµÐ¹Ð½ÐµÑ ÑÐ¾ ÑÑÐµÐ´Ð¾Ð¹ Ð´Ð»Ñ Ð·Ð°Ð¿ÑÑÐºÐ°, Ð²ÐºÐ»ÑÑÐ°ÑÑÐµÐ¹ Ð¿Ð°ÐºÐµÑ LAMMPS, Python Ð¸ Ð´Ð¾Ð¿Ð¾Ð»Ð½Ð¸ÑÐµÐ»ÑÐ½ÑÐµ Ð±Ð¸Ð±Ð»Ð¸Ð¾ÑÐµÐºÐ¸, ÐºÐ¾ÑÐ¾ÑÑÐ¹ Ð¿Ð¾Ð·Ð²Ð¾Ð»ÑÐµÑ Ð¿ÑÐ¾Ð¸Ð·Ð²Ð¾Ð´Ð¸ÑÑ Ð·Ð°Ð¿ÑÑÐº Ð² Ð½ÐµÐ·Ð°Ð²Ð¸ÑÐ¸Ð¼Ð¾ÑÑÐ¸ Ð¾Ñ Ð¸ÑÐ¿Ð¾Ð»ÑÐ·ÑÐµÐ¼Ð¾Ð¹ Ð¾Ð¿ÐµÑÐ°ÑÐ¸Ð¾Ð½Ð½Ð¾Ð¹ ÑÐ¸ÑÑÐµÐ¼Ñ. Ð Ð°Ð·ÑÐ°Ð±Ð¾ÑÐ°Ð½Ð° ÑÐ¸ÑÑÐµÐ¼Ð°, Ð¿Ð¾Ð·Ð²Ð¾Ð»ÑÑÑÐ°Ñ Ð¿ÑÐ¾Ð²Ð¾Ð´Ð¸ÑÑ Ð¼Ð½Ð¾Ð¶ÐµÑÑÐ²Ð¾ ÑÐ¸Ð¼ÑÐ»ÑÑÐ¸Ð¹ Ñ ÑÐ°Ð·Ð»Ð¸ÑÐ½ÑÐ¼Ð¸ Ð²ÑÐ¾Ð´Ð½ÑÐ¼Ð¸ Ð¿Ð°ÑÐ°Ð¼ÐµÑÑÐ°Ð¼Ð¸ Ð¸ Ð´Ð°Ð»ÑÐ½ÐµÐ¹ÑÐµÐ¹ Ð°Ð³ÑÐµÐ³Ð°ÑÐ¸ÐµÐ¹ Ð¸ Ð°Ð½Ð°Ð»Ð¸Ð·Ð¾Ð¼ Ð´Ð°Ð½Ð½ÑÑ Ð¼Ð¾Ð´ÐµÐ»Ð¸ÑÐ¾Ð²Ð°Ð½Ñ. Ð¡Ð¾Ð·Ð´Ð°Ð½ Python Ð¼Ð¾Ð´ÑÐ»Ñ lammps_util, ÑÐ¾Ð´ÐµÑÐ¶Ð°ÑÐ¸Ð¹ ÑÑÐ½ÐºÑÐ¸Ð¸ Ð´Ð»Ñ ÑÐ°Ð±Ð¾ÑÑ Ñ Ð²ÑÑÐ¾Ð´Ð½ÑÐ¼Ð¸ Ð´Ð°Ð½Ð½ÑÐ¼Ð¸ Ð¿Ð°ÐºÐµÑÐ° ÐÐ Ð¼Ð¾Ð´ÐµÐ»Ð¸ÑÐ¾Ð²Ð°Ð½Ð¸Ñ LAMMPS, Ð° ÑÐ°ÐºÐ¶Ðµ ÑÑÐ½ÐºÑÐ¸Ð¸ Ð°Ð½Ð°Ð»Ð¸Ð·Ð° ÑÑÐ¸Ñ Ð´Ð°Ð½Ð½ÑÑ.
description: This work describes the process of the development of an automated system for molecular dynamics modeling of cluster ion irradiation. At the initial stage the subject area was studied and existing approaches were considered. Methods for classification of sputtered particles and analysis of the crystal surface profile were proposed. A docker container with the following runtime environment was created: LAMMPS package, Python and required libraries. That allows to run the system independently of the host operating system. The system allows to set up multiple simulations with different input parameters. It also aggregates and analyses output simulation data. A separate lammps_util Python module, which contains functions for working with the output data of the MD modeling package, was created, as well as the functions for analyzing this data.