Supercomputing: 9th Russian Supercomputing Days, RuSCDays 2023, Moscow, Russia, September 25–26, 2023, Revised Selected Papers, Part I (Lecture Notes in Computer Science)

Preface
Organization
Contents – Part I
Contents – Part II
Supercomputer Simulation
Application of HPC for Simulation of Sealant Influence on the Aircraft Assembly Process
	1 Introduction
	2 Mathematical Model
	3 Numerical Results
		3.1 Influence of Assembly Parameters on the Assembly Result
		3.2 Efficiency of Task Parallelization
	4 Conclusion
	References
Block Algebraic Multigrid Method for Saddle-Point Problems of Various Physics
	1 Introduction
	2 Block Algebraic Multigrid Method
		2.1 Coarse Space Selection
		2.2 Block Gauss–Seidel Smoother
		2.3 Implementation with S3M Facilities
	3 Numerical Experiments
		3.1 Problems Considered
		3.2 Convergence Results
	4 Conclusions
	References
Computational Efficiency of Iterative Methods for Solving Inverse Problems
	1 Introduction
	2 Problem Statement
	3 Multistage Iterative Method
	4 Computational Efficiency of the Multistage Method
		4.1 Parameters of the Multistage Method
		4.2 Multi-core CPU Performance
		4.3 GPU Performance
	5 Conclusion
	References
Computer Memory Requirements for Matrix-Forming Approach to Global Stability Analysis of Fluid Flows
	1 Introduction
	2 Global Stability Analysis Methodology
	3 Solution of the Generalized Eigenvalue Problem
	4 Considered Stability Problems
		4.1 GSA-Based Prediction of Forming and Evolution of Tollmien-Schlichting Waves in Laminar Flow Over a Flat Plate with Rectangular Cavity
		4.2 GSA-Based Prediction of Onset of Transonic Buffet in Turbulent Flow Past Infinite Swept Wing
		4.3 GSA-Based Prediction of Onset of Transonic Buffet in Turbulent Flow Past Simplified NASA Common Research Model (CRM) of Airplane
	5 Estimates of RAM Requirements
	6 Conclusions
	References
CubicEoS.jl: Extensible, Open-Source Isothermal Phase Equilibrium Calculations for Fluids
	1 Introduction
	2 Problem Statement
		2.1 Phase Stability
		2.2 Phase Split
		2.3 Models of Fluid
	3 Numerical Approach
		3.1 Phase Stability
		3.2 Phase Split
	4 Implementation Notes
	5 Results
		5.1 Example 1
		5.2 Example 2
		5.3 Example 3
		5.4 Example 4
		5.5 Multi-Threaded Computation of Phase Diagram
	6 Conclusion
	References
Efficiency and Accuracy of High-Performance Calculations of the Electrostatic Energy of Thin Films Atomistic Clusters
	1 Introduction
	2 Method of the Simulation
	3 Results and Discussion
	4 Conclusions
	References
Field-Split Iterative Solver Vs Direct One for Quasi-Static Biot Equation
	1 Introduction
	2 Problem Overview
		2.1 Biot Equations in Quasistatic State
		2.2 Discretization the Biot Equations
	3 Algorithms of SLAE Solution
		3.1 Direct Solver
		3.2 Iterative Solver
		3.3 Construct SLAE Preconditioner
	4 Implementation of the Direct and Iterative Algorithms
	5 Numerical Experiments to Estimate Complexity of the Direct and Iterative Approaches
	6 Conclusion
	References
GPU-Accelerated Matrix Exponent for Solving 1D Time-Dependent Schrödinger Equation
	1 Introduction
	2 Related Works
	3 1D TDSE Model of a H2+ Molecular Ion
	4 Remarks About the Matrix Exponent Calculation
	5 Testing Platforms
	6 Analysis of Numerical Experiments
	7 Results
	8 Discussion
	9 Conclusions
	References
How to Make Lanczos-Montgomery Fast on Modern Supercomputers?
	1 RSA-232 Factorization
		1.1 GNFS Stages
	2 Parallel Block Lanczos-Montgomery Method
		2.1 The Algorithm
		2.2 Implementation Details
		2.3 Analysis of INM RAS Implementation Performance
	3 How to Make the Method Fast?
		3.1 Optimizations on CPU
		3.2 General Improvements
	4 Conclusion
	References
Multi-node GPU-Enabled Pseudo-spectral Solver for Turbulence Problems
	1 Introduction
	2 Multi-node Multi-GPU Fast Fourier Transform
	3 Structure of TARANG, a Pseudo-spectral Solver
	4 Solving 2D MHD Turbulence Using TARANG
	5 Conclusions
	References
Multicriteria Optimization of Chemical Reactions Using Interval Analysis. Parallel Scheme for Implementing the Computational Process
	1 Introduction
	2 Formulation of the Problem of Multicriteria Optimization of Chemical Reactions Based on the Interval Kinetic Model
	3 Interval Kinetic Model of Olefin Hydroalumination Reaction in the Presence of Triisobutylaluminum
	4 Multicriteria Optimization of the Conditions of the Olefin Hydroalumination Reaction in the Presence of Triisobutylaluminum
	5 Parallel Scheme for Implementing the Computational Process
	6 Conclusions
	References
Parallel Numerical Implementation 3D Wave Hydrodynamics and SWAN Models
	1 Introduction
	2 3D Wave Hydrodynamics Mathematical Model
	3 Wave Effects in SWAN
	4 SWAN Parallel Mode
	5 3D Hydrodynamics Model Parallel Implementation
	6 Conclusions
	References
Parallel Numerical Simulation of Sonic Log for 3D Heterogeneous TTI Media
	1 Introduction
	2 Mathematical Formulation
		2.1 Finite-Difference Approximation
		2.2 Approximation on the Axis r=0
	3 Numerical Experiments
		3.1 Presentation of the Well Bore Model
		3.2 Approximation at R=0
	4 Brief Description of the Code
		4.1 Hardware Used
		4.2 Scalability
	5 Conclusion
	References
Quantum-Chemical Study of Some Tris(pyrrolo)benzenes and Tris(pyrrolo)-1,3,5-triazines
	1 Introduction
	2 Calculation Method
	3 Results and Discussion
		3.1 Enthalpy of Formation
		3.2 IR Absorption Spectra
	4 Computational Details
	5 Conclusions
	References
Reduced Precision Computations in the SL-AV Global Atmosphere Model
	1 Introduction
	2 Global Atmosphere Model SL-AV
	3 Porting Parameterizations to Single Precision
		3.1 Preliminary Analysis
		3.2 Code Modifications
		3.3 Experiments and Results
	4 Memory Usage Optimization
		4.1 Controlling Vector Length
		4.2 Localization of Temporary Arrays in the Parameterizations Block
	5 Conclusions
	References
Scalability of the INM RAS Earth System Model
	1 Introduction
	2 Materials and Methods
		2.1 INM RAS Earth System Model
		2.2 Profiler for INMCM
		2.3 Perftools
		2.4 HPC Systems
	3 Results
		3.1 Optimal Configurations for INMCM6M
		3.2 INMCM Scalability on Different HPC Systems
		3.3 Parallel Efficiency of INMCM Modules
	4 Discussion and Conclusion
	References
Simulation of Free-Surface Fluid Dynamics: Parallelization for GPUs
	1 Introduction
	2 Basic Equations and Methods
		2.1 SPH Method
		2.2 Boundary Conditions
	3 Parallelization on GPUs
		3.1 Parallel Sorting Algorithm
	4 Numerical Model Verification
		4.1 Dispersion of Surface Gravity Waves in Linear Approximation
		4.2 Placement of Immobile SPH Particles on Solid Surface
	5 Discussion and Conclusion
	References
Software Package USPARS for Large Sparse Systems of Linear Equations
	1 Motivation
	2 Theoretical Background
	3 Extended Functionality
	4 Numerical Results
	5 Plans
	6 Conclusions
	References
Supercomputer Search for Coagulation Factor XIIa Inhibitors in the Chinese National Compound Library
	1 Introduction
	2 Materials and Methods
		2.1 Chinese National Compound Library
		2.2 Factor XIIa Model
		2.3 SOL Program
		2.4 Quantum-Chemical Post Processing
	3 Results
	4 Discussions
	5 Conclusions
	References
Supercomputer Technologies for Ultrasound Nondestructive Imaging of Low-Contrast Defects in Solids
	1 Introduction
	2 Formulation of the Problem of Ultrasound Tomography of Flat Objects and Its Solution Methods
	3 Numerical Simulations
	4 Comparison of the Capabilities of CPU and GPU Platforms for Solving Inverse Diagnostic Problems in NDT
	5 Conclusion
	References
The Effect of Data Structuring on the Parallel Efficiency of the HydroBox3D Relativistic Code
	1 Introduction
	2 Mathematical Model and Numerical Method
	3 CPU Efficiency Evaluation
	4 Conclusions
	References
The Efficiency Optimization Study of a Geophysical Code on Manycore Computing Architectures
	1 Introduction
	2 The Intelligent Support System for Solving Compute-Intensive Problems of Mathematical Physics
	3 Statement of the Problem and the Numerical Method
	4 Considered Manycore Systems
		4.1 Optimizations for Intel and IBM Processors
		4.2 Optimizations for NVIDIA Accelerators
		4.3 The Performance Comparison on Considerate Manycore Architectures
		4.4 General Recommendations for Optimization and Parallelization
	5 Conclusion
	References
Using Parallel Technologies to Calculate Fluid Dynamic Processes in a Fractured-Porous Reservoir Taking into Account Non-isothermality
	1 Introduction
	2 Mathematical Model
	3 Numerical Algorithm
	4 Matrix Sweep
	5 Calculation Results
	6 Conclusion
	References
Author Index