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Year 2025
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Secondary Structure in Free and Assisted Modeling of Proteins with the Coarse-Grained UNRES Force Field
PublicationSecondary structure is a solid scaffold on which the three-dimensional structure of a protein is built. Therefore, care must be taken to reproduce the secondary structure as accurately as possible in the simulations of protein systems. In this chapter, we summarize the physics-based energy terms that govern secondary-structure formation, the auxiliary restraints on secondary structure derived from bioinformatics and from the experimental...
Year 2024
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Multi-GPU UNRES for scalable coarse-grained simulations of very large protein systems
PublicationGraphical Processor Units (GPUs) are nowadays widely used in all-atom molecular simulations because of the advantage of efficient partitioning of atom pairs between the kernels to compute the contributions to energy and forces, thus enabling the treatment of very large systems. Extension of time- and size-scale of computations is also sought through the development of coarse-grained (CG) models, in which atoms are merged into extended...
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Multi-GPU-powered UNRES package for physics-based coarse-grained simulations of structure, dynamics, and thermodynamics of protein systems at biological size- and timescales
PublicationCoarse-grained models are nowadays extensively used in biomolecular simulations owing to the tremendous extension of size- and time-scale of simulations. The physics-based UNRES (UNited RESidue) model of proteins developed in our laboratory has only two interaction sites per amino-acid residue (united peptide groups and united side chains) and implicit solvent. However, owing to rigorous physics-based derivation, which enabled...
Year 2023
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Dynamic GPU power capping with online performance tracing for energy efficient GPU computing using DEPO tool
PublicationGPU accelerators have become essential to the recent advance in computational power of high- performance computing (HPC) systems. Current HPC systems’ reaching an approximately 20–30 mega-watt power demand has resulted in increasing CO2 emissions, energy costs and necessitate increasingly complex cooling systems. This is a very real challenge. To address this, new mechanisms of software power control could be employed. In this...
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Energy-Aware Scheduling for High-Performance Computing Systems: A Survey
PublicationHigh-performance computing (HPC), according to its name, is traditionally oriented toward performance, especially the execution time and scalability of the computations. However, due to the high cost and environmental issues, energy consumption has already become a very important factor that needs to be considered. The paper presents a survey of energy-aware scheduling methods used in a modern HPC environment, starting with the...
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General Provisioning Strategy for Local Specialized Cloud Computing Environments
PublicationThe well-known management strategies in cloud computing based on SLA requirements are considered. A deterministic parallel provisioning algorithm has been prepared and used to show its behavior for three different requirements: load balancing, consolidation, and fault tolerance. The impact of these strategies on the total execution time of different sets of services is analyzed for randomly chosen sets of data. This makes it possible...
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Long‐time scale simulations of virus‐like particles from three human‐norovirus strains
PublicationThe dynamics of the virus like particles (VLPs) corresponding to the GII.4 Houston, GII.2 SMV, and GI.1 Norwalk strains of human noroviruses (HuNoV) that cause gastroenteritis was investigated by means of long-time (about 30 μs in the laboratory timescale) molecular dynamics simulations with the coarse-grained UNRES force field. The main motion of VLP units turned out to be the bending at the junction between the P1 subdomain (that...
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Optimization of parallel implementation of UNRES package for coarse‐grained simulations to treat large proteins
PublicationWe report major algorithmic improvements of the UNRES package for physics-based coarse-grained simulations of proteins. These include (i) introduction of interaction lists to optimize computations, (ii) transforming the inertia matrix to a pentadiagonal form to reduce computing and memory requirements, (iii) removing explicit angles and dihedral angles from energy expressions and recoding the most time-consuming energy/force terms...
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Parallel implementation of a Sailing Assistance Application in a Cloud Environment
PublicationSailboat weather routing is a highly complex problem in terms of both the computational time and memory. The reason for this is a large search resulting in a multitude of possible routes and a variety of user preferences. Analysing all possible routes is only feasible for small sailing regions, low-resolution maps, or sailboat movements on a grid. Therefore, various heuristic approaches are often applied, which can find solutions...
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UNRES-GPU for Physics-Based Coarse-Grained Simulations of Protein Systems at Biological Time- and Size-Scales
PublicationThe dynamics of the virus like particles (VLPs) corresponding to the GII.4 Houston, GII.2 SMV, and GI.1 Norwalk strains of human noroviruses (HuNoV) that cause gastroenteritis was investigated by means of long-time (about 30 μs in the laboratory timescale) molecular dynamics simulations with the coarse-grained UNRES force field. The main motion of VLP units turned out to be the bending at the junction between the P1 subdomain (that...
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Wykorzystanie klasyfikacji funkcjonalnej usług do efektywnego zarządzania zasobami chmurowymi
PublicationWykazano jak istotnym problemem jest zarzadzanie chmurą obliczeniową, w tym alokacja zasobów do wykonania usług (workloadów) zgłoszonych przez użytkownika. Przeanalizowano problem podziału usług wdrażanych w środowiskach chmurowych na klasy określające ich funkcjonalność. Zaproponowano oryginalną metodę alokacji workloadów wykorzystującą wprowadzoną klasyfikację funkcjonalną oraz identyfikację tych klas na podstawie wielkości generowanego...
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Wyróżnienie HR dla PG od Komisji Europejskiej na następne trzy lata
PublicationArtykuł powstał, by poinformować o wyróżnienie HR Excellence in Research, które Komisja Europejska przyznała Politechnice Gdańskiej na kolejne trzy lata - do 2026 r. oraz działaniach podejmowanych w ramach Strategii HR4R PG 2022-2025. Prawo do posługiwania się Logo HR przyznawane jest instytucjom, które działają na rzecz zwiększania atrakcyjności warunków pracy i rozwoju kariery pracowników naukowych.
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Zespół Młodych Naukowców i bariery na PG
PublicationArtykuł powstał, by zapoznać społeczność PG z "Zespołem monitorującym warunki rozwoju i badań prowadzonych przez młodych naukowców na PG" oraz jego aktywnością. Członkowie Zespołu działają w imieniu ponad 900 młodych badaczy PG. Są zaangażowani w realizację zadań w projekcie IDUB, m.in. związanych z zarządzaniem aktywnością młodych badaczy i rozwiązywaniem konfliktów interesów powstających między młodymi naukowcami a ich otoczeniem...
Year 2022
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Algorytm mrówkowy do zarządzania zasobami sprzętowymi chmury obliczeniowej w przypadku różnych kategorii usług
PublicationZarządzanie chmurą obliczeniową odbywa się na dwóch poziomach: zarządzanie żądaniami klientów chmury oraz zarządzanie jej infrastrukturą, na której te usługi są realizowane. Analizując standardy dotyczące zarządzania usługami, w niniejszym rozdziale skoncentrowano się na drugim poziomie zarządzania, którego głównym celem jest efektywne wykonanie wskazanej usługi (lub usług) na dostępnych zasobach sprzętowych, tak by spełnione zostały...
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Data Analysis in Bridge of Data
PublicationThe chapter presents the data analysis aspects of the Bridge of Data project. The software framework used, Jupyter, and its configuration are presented. The solution’s architecture, including the TRYTON supercomputer as the underlying infrastructure, is described. The use case templates provided by the Stat-reducer application are presented, including data analysis related to spatial points’ cloud-, audio- and wind-related research.
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DEPO: A dynamic energy‐performance optimizer tool for automatic power capping for energy efficient high‐performance computing
PublicationIn the article we propose an automatic power capping software tool DEPO that allows one to perform runtime optimization of performance and energy related metrics. For an assumed application model with an initialization phase followed by a running phase with uniform compute and memory intensity, the tool performs automatic tuning engaging one of the two exploration algorithms—linear search (LS) and golden section search (GSS), finds...
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GPU Power Capping for Energy-Performance Trade-Offs in Training of Deep Convolutional Neural Networks for Image Recognition
PublicationIn the paper we present performance-energy trade-off investigation of training Deep Convolutional Neural Networks for image recognition. Several representative and widely adopted network models, such as Alexnet, VGG-19, Inception V3, Inception V4, Resnet50 and Resnet152 were tested using systems with Nvidia Quadro RTX 6000 as well as Nvidia V100 GPUs. Using GPU power capping we found other than default configurations minimizing...
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Inteligentne zarządzanie usługami chmurowymi
PublicationRozwój chmur obliczeniowych stanowi wyzwanie dla nowych efektywnych metod zarządzania zasobami chmurowymi, zwłaszcza, że oprócz usług typu SaaS rozwija się nowe kategorie usług jak obliczenia brzegowe czy wielochmurowe. W pracy zaproponowano ogólny model zarządzania usługami oraz efektywne procedury alokacji zasobów. Podkreślono potrzebę oszacowania parametrów zasobów chmury by zapewnić wykonanie żądanych usług. Przedstawiono również...
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Konferencja Związku Uczelni w Gdańsku im. Daniela Fahrenheita „Dzień Jakości FarU”
PublicationPierwsza w historii Związku Uczelni w Gdańsku im. Daniela Fahrenheita konferencja dla wzmocnienia potencjału dydaktycznego uczelni partnerskich odbyła się 9 czerwca br. na Politechnice Gdańskiej. Przedstawiciele 3 uniwersytetów FarU zapoznali się z ideą konsolidacji, wariantami uwspólniania działań w obszarach jakości kształcenia, wymienili się dobrymi praktykami dotyczącymi wdrażania innowacji dydaktycznych oraz społecznej odpowiedzialności...
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Uncovering the invisible barriers to women’s success
PublicationIn the area of science and higher education, as in business and politics, the job situation of women is improving, and the percentage of women on executive positions is increasing. However, there is still a serious underrepresentation of women in the highest decision-making bodies. Ladies also take part in the strategic institutional events less frequently. There are still serious disproportions in academic and management positions,...
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Which transport policies increase physical activity of the whole of society? A systematic review
PublicationPurpose: There is strong evidence of the links between car-dependence and the physical inactivity pandemic. Physical inactivity accounts for 6–10% of major non-communicable diseases. Research consistently shows that unlike passive transport, active transport is associated with higher total daily physical activity (PA). While there are public policies that support PA in transport and, as a result, overall PA levels, the specific...
Year 2021
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All-gather Algorithms Resilient to Imbalanced Process Arrival Patterns
PublicationTwo novel algorithms for the all-gather operation resilient to imbalanced process arrival patterns (PATs) are presented. The first one, Background Disseminated Ring (BDR), is based on the regular parallel ring algorithm often supplied in MPI implementations and exploits an auxiliary background thread for early data exchange from faster processes to accelerate the performed all-gather operation. The other algorithm, Background Sorted...
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Improving Clairvoyant: reduction algorithm resilient to imbalanced process arrival patterns
PublicationThe Clairvoyant algorithm proposed in “A novel MPI reduction algorithm resilient to imbalances in process arrival times” was analyzed, commented and improved. The comments concern handling certain edge cases in the original pseudocode and description, i.e., adding another state of a process, improved cache friendliness more precise complexity estimations and some other issues improving the robustness of the algorithm implementation....
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Total chromatic sum for trees
PublicationThe total chromatic sum of a graph is the minimum sum of colors (natural numbers) taken over all proper colorings of vertices and edges of a graph. We provide infinite families of trees for which the minimum number of colors to achieve the total chromatic sum is equal to the total chromatic number. We construct infinite families of trees for which these numbers are not equal, disproving the conjecture from 2012.
Year 2020
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Investigation into MPI All-Reduce Performance in a Distributed Cluster with Consideration of Imbalanced Process Arrival Patterns
PublicationThe paper presents an evaluation of all-reduce collective MPI algorithms for an environment based on a geographically-distributed compute cluster. The testbed was split into two sites: CI TASK in Gdansk University of Technology and ICM in University of Warsaw, located about 300 km from each other, both connected by a fast optical fiber Ethernet-based 100 Gbps network (900 km part of the PIONIER backbone). Each site hosted a set...
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Long Distance Geographically Distributed InfiniBand Based Computing
PublicationCollaboration between multiple computing centres, referred as federated computing is becom- ing important pillar of High Performance Computing (HPC) and will be one of its key components in the future. To test technical possibilities of future collaboration using 100 Gb optic fiber link (Connection was 900 km in length with 9 ms RTT time) we prepared two scenarios of operation. In the first one, Interdisciplinary Centre for Mathematical...
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Process arrival pattern aware algorithms for acceleration of scatter and gather operations
PublicationImbalanced process arrival patterns (PAPs) are ubiquitous in many parallel and distributed systems, especially in HPC ones. The collective operations, e.g. in MPI, are designed for equal process arrival times (PATs), and are not optimized for deviations in their appearance. We propose eight new PAP-aware algorithms for the scatter and gather operations. They are binomial or linear tree adaptations introducing additional process...
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Survey of Methodologies, Approaches, and Challenges in Parallel Programming Using High-Performance Computing Systems
PublicationThis paper provides a review of contemporary methodologies and APIs for parallel programming, with representative technologies selected in terms of target system type (shared memory, distributed, and hybrid), communication patterns (one-sided and two-sided), and programming abstraction level. We analyze representatives in terms of many aspects including programming model, languages, supported platforms, license, optimization goals,...
Year 2019
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Energy-Aware High-Performance Computing: Survey of State-of-the-Art Tools, Techniques, and Environments
PublicationThe paper presents state of the art of energy-aware high-performance computing (HPC), in particular identification and classification of approaches by system and device types, optimization metrics, and energy/power control methods. System types include single device, clusters, grids, and clouds while considered device types include CPUs, GPUs, multiprocessor, and hybrid systems. Optimization goals include various combinations of...
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Extended investigation of performance-energy trade-offs under power capping in HPC environments
Publication—In the paper we present investigation of performance-energy trade-offs under power capping using modern processors. The results are presented for systems targeted at both server and client markets and were collected from Intel Xeon E5 and Intel Xeon Phi server processors as well as from desktop and mobile Intel Core i7 processors. The results, when using power capping, show that we can find various interesting combinations of...
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Influence of YARN Schedulers on Power Consumption and Processing Time for Various Big Data Benchmarks
PublicationClimate change caused by human activities can influence the lives of everybody onthe planet. The environmental concerns must be taken into consideration by all fields of studyincludingICT. Green Computing aims to reduce negative effects of IT on the environment while,at the same time, maintaining all of the possible benefits it provides. Several Big Data platformslike Apache Spark orYARNhave become widely used in analytics and...
Year 2018
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Analyzing energy/performance trade-offs with power capping for parallel applications on modern multi and many core processors
PublicationIn the paper we present extensive results from analyzing energy/performance trade-offs with power capping observed on four different modern CPUs, for three different parallel applications such as 2D heat distribution, numerical integration and Fast Fourier Transform. The CPU tested represent both multi-core type CPUs such as Intel⃝R Xeon⃝R E5, desktop and mobile i7 as well as many-core Intel⃝R Xeon PhiTM x200 but also server, desktop...
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Effective Decision-Making in Supply Chain Management
PublicationProper decision-making in Supply Chain Management (SCM) is crucial for an appropriately functioning mechanisms. The paper presents how IT technologies can impact on an organization and process realization. Especially Service Oriented Architecture (SOA) standard and the Cloud Computing (CC) paradigms are taken into account. A general model of decision-making is proposed and based on a specific practical example is analyzed using...
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Improving all-reduce collective operations for imbalanced process arrival patterns
PublicationTwo new algorithms for the all-reduce operation optimized for imbalanced process arrival patterns (PAPs) are presented: (1) sorted linear tree, (2) pre-reduced ring as well as a new way of online PAP detection, including process arrival time estimations, and their distribution between cooperating processes was introduced. The idea, pseudo-code, implementation details, benchmark for performance evaluation and a real case example...
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Integrated information and prediction Web Service WaterPUCK General concept
PublicationIn this paper, general concept of a new method as ‘Integrated information and prediction Web Service WaterPUCK’ for investigation influence of agricultural holdings and land-use structures on coastal waters of the southern Baltic Sea is presented. WaterPUCK Service is focused on determination of the current and future environmental status of the surface water and groundwater located in the Puck District (Poland) and its impact...
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Mashup Approaches for Improving Service Oriented Business Scenarios
PublicationTwo kinds of business scenarios are considered: application- and service-oriented. It is shown that the former are more flexible and easier reconfigurable for both traditional (human-oriented) and IT services. Moreover, complex IT services can be created by simple IT services using the modern mashup technology. It is the reason why such business scenarios can be modeled by BPMN in much easier ways. A simple example of a supply...
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Methodology of Selecting the Hadoop Ecosystem Configuration in Order to Improve the Performance of a Plagiarism Detection System
PublicationThe plagiarism detection problem involves finding patterns in unstructured text documents. Similarity of documents in this approach means that the documents contain some identical phrases with defined minimal length. The typical methods used to find similar documents in dig- ital libraries are not suitable for this task (plagiarism detection) because found documents may contain similar content and we have not any war- ranty that...
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Suitability of LoRaWAN Technology for the Development of Maritime Applications
PublicationThe LoRaWAN Technology opens new possibilities for gathering and analysis of distributed data. In the paper we concentrate on its maritime usability which was tested by us in the period from June to August 2018. Measurements of the LoRaWAN network coverage in the Bay of Gdansk area were carried out. Various conditions and places were tested. The research was planned in such a way as to gradually increase the range and control the...
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TASK CLOUD INFRASTRUCTURE IN THE CENTRE OF INFORMATICS – TRICITY ACADEMIC SUPERCOMPUTER & NETWORK
PublicationThe cloud solution called the TASK cloud is described. Its main components and the way of their implementation are described. Examples of deployed environments based on the cloud are also presented. Moreover, the idea of combining the cloud and big data platforms is suggested and discussed.
Year 2017
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Complementary oriented allocation algorithm for cloud computing
PublicationNowadays cloud computing is one of the most popular processing models. More and more different kinds of workloads have been migrated to clouds. This trend obliges the community to design algorithms which could optimize the usage of cloud resources and be more effiient and effective. The paper proposes a new model of workload allocation which bases on the complementarity relation and analyzes it. An example of a case of use is shown...
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Open extensive IoT research and measurement infrastructure for remote collection and automatic analysis of environmental data.
PublicationInternet of Things devices that send small amounts of data do not need high bit rates as it is the range that is more crucial for them. The use of popular, unlicensed 2.4 GHz and 5 GHz bands is fairly legally enforced (transmission power above power limits cannot be increased). In addition, waves of this length are very diffiult to propagate under field conditions (e.g. in urban areas). The market response to these needs are the...
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Processing of Satellite Data in the Cloud
PublicationThe dynamic development of digital technologies, especially those dedicated to devices generating large data streams, such as all kinds of measurement equipment (temperature and humidity sensors, cameras, radio-telescopes and satellites – Internet of Things) enables more in-depth analysis of the surrounding reality, including better understanding of various natural phenomenon, starting from atomic level reactions, through macroscopic...
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SERVICE ORIENTED SCENARIOS FOR SUPPORT ENTERPRISE PROJECT MANAGEMENT
PublicationIn the paper, a service oriented architecture is used to describe various scenarios of human-oriented enterprises. They can be modeled by BPMN to show basic information flow. We consider business scenarios to present another modeling solution called service orchestration or service mashup. That approach gives an opportunity for the right management through taking the best possible choice of services, or composition of services....
Year 2013
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Propozycja procedury oceny bezprzewodowych sieci wifi w środkach transportu publicznego na przykładzie Trójmiejskiej SKM
PublicationW ramach realizacji projektu budowy linii kolejowej pomiędzy Centrum a Lotniskiem Gdańsk Rębiechowo przez spółkę "Pomorska Kolej Metropolitalna S.A", postanowiono zbadać techniczne możliwości udostępnienia Internetu pasażerom na czas podróży. Celem opisanych badań było przetestowanie, w warunkach rzeczywistego ruchu pociągów, możliwości zapewnienia dostępu do Internetu dla pasażerów publicznej komunikacji kolejowej przy zastosowaniu...