Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Fast parallel algorithms for short-range molecular dynamics

Strengthening mechanisms, deformation behavior, and anisotropic mechanical properties of Al-Li alloys: A review

Magnesium (Mg) alloys have received a significant interest in the past 20 years, owing to a nonlinearly increasing demand for lightweight structural materials. Magnesium extrusions alloys to date h...

Magnesium extrusion alloys: a review of developments and prospects

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[신간서적 안내] 재료과학과 공학 (Fundamentals of Materials Science and Engineering)

Effect of microstructure evolution on corrosion of different crystal surfaces of AZ31 Mg alloy in a chloride containing solution

Calculation of the surface energy of bcc-metals with the empirical electron theory

https://pure.tue.nl/ws/files/3979085/37530283618850.pdf

Baoqin Fu

Papers

Calculation of the surface energy of bcc-metals with the empirical electron theory

Surface morphology and deuterium retention in tungsten exposed to high flux D plasma at high temperatures

Observations of orientation dependence of surface morphology in tungsten implanted by low energy and high flux D plasma

Recrystallization and grain growth behavior of rolled tungsten under VDE-like short pulse high heat flux loads

Calculation and analysis of lattice thermal conductivity in tungsten by molecular dynamics