Optimized parallel simulations of analytic bond-order potentials on hybrid shared/distributed memory with MPI and OpenMP

Efficient parallelization of analytic bond-order potentials for large-scale atomistic simulations

(2016) C. Teijeiro et al.   COMPUTER PHYSICS COMMUNICATIONS

Hybrid MPI/OpenMP Implementation of the ORAC Molecular Dynamics Program for Generalized Ensemble and Fast Switching Alchemical Simulations

(2016) Piero Procacci   Journal of Chemical Information and Modeling

Structural, Vibrational, and Thermal Properties of Nanocrystalline Graphene in Atomistic Simulations

(2016) Konstanze R. Hahn et al.   Journal of Physical Chemistry C

Complexity analysis of simulations with analytic bond-order potentials

(2016) Carlos Teijeiro et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Non-collinear magnetism with analytic Bond-Order Potentials

(2015) Michael E Ford et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Bond-order potentials: derivation and parameterization for refractory elements

(2015) Ralf Drautz et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Midpoint cell method for hybrid (MPI+OpenMP) parallelization of molecular dynamics simulations

(2014) Jaewoon Jung et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Analytic bond-order potentials for the bcc refractory metals Nb, Ta, Mo and W

(2014) M Čák et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Convergence of an analytic bond-order potential for collinear magnetism in Fe

(2014) Michael E Ford et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Atomistic simulations of tension-induced large deformation and stretchability in graphene kirigami

(2014) Zenan Qi et al.   PHYSICAL REVIEW B

Large scale molecular dynamics simulations of homogeneous nucleation

(2013) Jürg Diemand et al.   JOURNAL OF CHEMICAL PHYSICS

Performance metrics in a hybrid MPI–OpenMP based molecular dynamics simulation with short-range interactions

(2013) Anirban Pal et al.   JOURNAL OF PARALLEL AND DISTRIBUTED COMPUTING

Valence-dependent analytic bond-order potential for magnetic transition metals

(2011) Ralf Drautz et al.   PHYSICAL REVIEW B

Atomistic modelling of materials with bond-order potentials

(2009) Thomas Hammerschmidt et al.   International Journal of Materials Research

De Novo Ultrascale Atomistic Simulations On High-End Parallel Supercomputers

(2008) Aiichiro Nakano et al.   INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS