Related papers: Performance analysis of electronic structure codes…
A brief review of the SIESTA project is presented in the context of linear-scaling density-functional methods for electronic-structure calculations and molecular-dynamics simulations of systems with a large number of atoms. Applications of…
We have developed and implemented a self-consistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical LCAO basis set, which includes multiple-zeta and polarization orbitals. Exchange and…
We describe a scheme for efficient large-scale electronic-structure calculations based on the combination of the pole expansion and selected inversion (PEXSI) technique with the SIESTA method, which uses numerical atomic orbitals within the…
A review of the present status, recent enhancements, and applicability of the SIESTA program is presented. Since its debut in the mid-nineties, SIESTA's flexibility, efficiency and free distribution has given advanced materials simulation…
The scale of scientific High Performance Computing (HPC) and High Throughput Computing (HTC) has increased significantly in recent years, and is becoming sensitive to total energy use and cost. Energy-efficiency has thus become an important…
We profile the impact of computation and inter-processor communication on the energy consumption and on the scaling of cortical simulations approaching the real-time regime on distributed computing platforms. Also, the speed and energy…
As compute power increases with time, more involved and larger simulations become possible. However, it gets increasingly difficult to efficiently use the provided computational resources. Especially in particle-based simulations with a…
We present a detailed strong and weak scaling analysis of PICCANTE, an open source, massively parallel, fully-relativistic Particle-In-Cell (PIC) code. PIC codes are widely used in plasma physics and astrophysics to study the cases where…
We describe a parallel version of our tree-code for the simulation of self-gravitating systems in Astrophysics. It is based on a dynamic and adaptive method for the domain decomposition, which exploits the hierarchical data arrangement used…
High fidelity Computational Fluid Dynamics simulations are generally associated with large computing requirements, which are progressively acute with each new generation of supercomputers. However, significant research efforts are required…
The ability to understand how a scientific application is executed on a large HPC system is of great importance in allocating resources within the HPC data center. In this paper, we describe how we used system performance data to identify:…
Interest in many-core architectures applied to real time selections is growing in High Energy Physics (HEP) experiments. In this paper we describe performance measurements of many-core devices when applied to a typical HEP online task: the…
Large-scale plasma simulations are critical for designing and developing next-generation fusion energy devices and modeling industrial plasmas. BIT1 is a massively parallel Particle-in-Cell code designed for specifically studying plasma…
The analysis of source code through machine learning techniques is an increasingly explored research topic aiming at increasing smartness in the software toolchain to exploit modern architectures in the best possible way. In the case of…
Modern HPC systems are increasingly relying on greater core counts and wider vector registers. Thus, applications need to be adapted to fully utilize these hardware capabilities. One class of applications that can benefit from this increase…
Modern power systems face growing risks from cyber-physical attacks, necessitating enhanced resilience due to their societal function as critical infrastructures. The challenge is that defense of large-scale systems-of-systems requires…
In the present paper, the models of structural analysis and evaluation of efficiency indicators (reliability, fault tolerance, viability, and flexibility) of a multi core processor with variable structure, equipped with multi functional…
Alya is the BSC in-house HPC-based multi-physics simulation code. It is designed from scratch to run efficiently in parallel supercomputers, solving coupled problems. The target domain is engineering, with all its particular features:…
In the wake of the intense effort made for the experimental CILEX project, numerical simulation cam- paigns have been carried out in order to finalize the design of the facility and to identify optimal laser and plasma parameters. These…
Typical biomolecular systems such as cellular membranes, DNA, and protein complexes are highly charged. Thus, efficient and accurate treatment of electrostatic interactions is of great importance in computational modelling of such systems.…