Significant improvements are presented for the molecular dynamics code ls1 mardyn—a
linked cell-based code for simulating a large number of small, rigid molecules with …

The reactor is an extreme environment of high temperature, high pressure, and high
radiation dose. Damage accumulates in structural materials over service time. It will …

Abstract The MoO 3–Bi 2 O 3 binary oxides with higher ion potential difference, lower
interaction parameters and lower melting points were selected as the high temperature …

Radiation damage to the steel material of reactor pressure vessels is a major threat to the
nuclear reactor safety. It is caused by the metal atom cascade collision, initialized when the …

The limitation of simulation scales leads to a gap between simulation results and physical
phenomena. This paper reports our efforts on increasing the scalability of metal material …

Molecular dynamics (MD) simulation is a research method to simulate the change of particle
systems with the help of the powerful calculating power of computers. As the number of …

Modern parallel architectures require applications to generate massive parallelism so as to
feed their large number of cores and their wide vector units. We revisit the extensively …

This paper presents a dynamic cell-list method for realizing large scale molecular dynamics
(MD) simulations with more than 50 million atoms on a single consumer graphics card. It …

Molecular dynamics is a widely adopted simulation method for analyzing the movement of
atoms and molecules. Traditional molecular dynamics simulation methods are …

The short-range pair interaction consumes most of the CPU time in molecular dynamics
(MD) simulations. The inherent computation sparsity makes it challenging to achieve high …