MDACP – An efficient implementations of classical molecular dynamics (MD) method for the Lennard-Jones particle systems. | MateriApps – A Portal Site of Materials Science Simulation

3-clause BSD license hwatanabe@issp.u-tokyo.ac.jp

Availability	General Linux/Unix environment; PC Clusters, Mac OS X, etc. Previously run on K supercomputer, The Institute for Solid State Physics (SGI Altix ICE8400EX, Fujitsu PRIMEHPC FX10), etc.
Core Developers	Hiroshi Watanabe (The Institute for Solid State Physics, The University of Tokyo), Masaru Suzuki(Faculty of Engineering, Kyushu University), Nobuyasu Ito(Graduate School of Engineering, The University of Tokyo)
Target substance/model	General phase transition between gas, liquid, and solid.
Physical quantities that can be computed	Temperature, pressure, and density distribution
Methodology	Short-range molecular dynamics method
Parallelization	Parallel computing by MPI and OpenMP is supported. Operation using 32768 nodes (262144 processes) by Flat-MPI and operation using 82944 nodes (663552 threads) by hybrid parallel computing have been checked on the K-computer.
Related keywords	Molecular Dynamics (MD)
Document	H. Watanabe, M. Suzuki, and N. Ito Prog. Theor. Phys. 126 203-235 (2011). Describe Version 1.00 (flat MPI) H. Watanabe, M. Suzuki, and N. Ito Comput. Phys. Commun. in press., arXiv:1210.3450 Describe Version 2.00 (MPI+OpenMP hybrid)