Related papers: Wilkins: HPC In Situ Workflows Made Easy
Computational Science on large high performance computing resources is hampered by the complexity of these systems. Much of this complexity is due to low-level details on these resources that are exposed to the application and the end user.…
In order to achieve near-time insights, scientific workflows tend to be organized in a flexible and dynamic way. Data-driven triggering of tasks has been explored as a way to support workflows that evolve based on the data. However, the…
Efficient job scheduling and resource management contribute towards system throughput and efficiency maximization in high-performance computing (HPC) systems. In this paper, we introduce a scalable job scheduling and resource management…
We aim at designing language agents with greater autonomy for crystal materials discovery. While most of existing studies restrict the agents to perform specific tasks within predefined workflows, we aim to automate workflow planning given…
To retrieve and compare scientific data of simulations and experiments in materials science, data needs to be easily accessible and machine readable to qualify and quantify various materials science phenomena. The recent progress in open…
The proliferation of commercial cloud computing providers has generated significant interest in the scientific computing community. Much recent research has attempted to determine the benefits and drawbacks of cloud computing for scientific…
The aim of this paper is to provide a description of deep-learning-based scheduling approach for academic-purpose high-performance computing systems. The share of academic-purpose distributed computing systems (DCS) reaches 17.4 percents…
The connect-fill-run workflow paradigm, widely adopted in mature software engineering, accelerates collaborative development. However, computational chemistry, computational materials science, and computational biology face persistent…
Cloud Computing has established itself as an efficient and cost-effective paradigm for the execution of web-based applications, and scientific workloads, that need elasticity and on-demand scalability capabilities. However, the evaluation…
Developing complex biomolecular workflows is not always straightforward. It requires tedious developments to enable the interoperability between the different biomolecular simulation and analysis tools. Moreover, the need to execute the…
Recent advances in computational materials science present novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds and metastable structures, electronic structure, surface, and…
Robust execution environments are important for addressing key challenges in quantum computing, such as application development, portability, and reproducibility, and help unlock the development of modular quantum programs, driving forward…
Taskflow aims to streamline the building of parallel and heterogeneous applications using a lightweight task graph-based approach. Taskflow introduces an expressive task graph programming model to assist developers in the implementation of…
Research process automation -- the reliable, efficient, and reproducible execution of linked sets of actions on scientific instruments, computers, data stores, and other resources -- has emerged as an essential element of modern science. We…
Increasing popularity of the serverless computing approach has led to the emergence of new cloud infrastructures working in Container-as-a-Service (CaaS) model like AWS Fargate, Google Cloud Run, or Azure Container Instances. They introduce…
Scientific workflows are critical to scientific data analysis and often involve computationally intensive processing of large datasets on compute clusters. As such, their execution tends to be long-running and resource-intensive, resulting…
HPC systems used for research run a wide variety of software and workflows. This software is often written or modified by users to meet the needs of their research projects, and rarely is built with security in mind. In this paper we…
Interactive high-performance computing is doubtlessly beneficial for many computational science and engineering applications whenever simulation results should be visually processed in real time, i.e. during the computation process.…
Provenance has been thought of a mechanism to verify a workflow and to provide workflow reproducibility. This provenance of scientific workflows has been effectively carried out in Grid based scientific workflow systems. However, recent…
This paper describes the use of a distributed cloud computing system for high-throughput computing (HTC) scientific applications. The distributed cloud computing system is composed of a number of separate Infrastructure-as-a-Service (IaaS)…