Classical molecular dynamics (MD) calculations represent a significant part of the utilization
time of high-performance computing systems. As usual, the efficiency of such calculations is …

Molecular dynamics with reactive interatomic potentials is the only computationally feasible
approach for modeling at the atomistic level the formation of carbon nanoparticles from gas …

In this article, we describe the Desmos supercomputer that consists of 32 hybrid nodes
connected by a low-latency high-bandwidth Angara interconnect with torus topology. This …

Several standard semiempirical methods as well as the MMFF94 force field approximation
have been tested in reproducing 8 DLPNO‐CCSD (T)/cc‐pVTZ level conformational …

First‐principles calculations of electronic structure have been one of the most important
classes of supercomputer applications for a long time. In this paper, we consider VASP as a …

Supercomputing of the exascale era is going to be inevitably limited by power efficiency.
Nowadays different possible variants of CPU architectures are considered. Recently the …

Coarse-Grained Reconfigurable Arrays (CGRAs) are a class of reconfigurable accelerators
traditionally used in embedded computing. Recently, CGRA-like devices have gained …

In this paper, we describe the Desmos cluster that consists of 32 hybrid nodes connected by
a low-latency high-bandwidth torus interconnect. This cluster is aimed at cost-effective …

Abstract 8 of top 10 supercomputers of Top500 list published in November 2018 consist of
computing nodes with hybrid architectures that require special programming techniques. 5 …

Scymol is a Python-based software package specifically designed to facilitate the setup and
execution of molecular simulations in LAMMPS. It comes equipped with a user-friendly …