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

Review of high efficiency and clean reactivity controlled compression ignition (RCCI) combustion in internal combustion engines

Evolution, challenges and path forward for low temperature combustion engines

Numerical study on the combustion and emission characteristics of a methanol/diesel reactivity controlled compression ignition (RCCI) engine

Combustion in porous media and its applications--a comprehensive survey.

Parametric study and optimization of a RCCI (reactivity controlled compression ignition) engine fueled with methanol and diesel

Development of a new spray/wall interaction model for diesel spray under pcci-engine relevant conditions

Understanding strong knocking mechanism through high-strength optical rapid compression machines

Effects of applying a Miller cycle with split injection on engine performance and knock resistance in a downsized gasoline engine

Temperature gradient induced detonation development inside and outside a hotspot for different fuels

Lei Zhou

Papers

Parametric study and optimization of a RCCI (reactivity controlled compression ignition) engine fueled with methanol and diesel

Development of a new spray/wall interaction model for diesel spray under pcci-engine relevant conditions

Understanding strong knocking mechanism through high-strength optical rapid compression machines

Effects of applying a Miller cycle with split injection on engine performance and knock resistance in a downsized gasoline engine

Temperature gradient induced detonation development inside and outside a hotspot for different fuels