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

다중혈관 관상동맥 환자에서 y-문합을 이용하여 양쪽 내흉동맥만을 사용한 우회술의 조기 성적

[신간의 별자리x] 우리/미술, 그리고 ‘슬픔의 박물관’

A brief history and review of geopolymer technology is presented with the aim of introducing the technology and the vast categories of materials that may be synthesized by alkali-activation of aluminosilicates. The fundamental chemical and structural characteristics of geopolymers derived from metakaolin, fly ash and slag are explored in terms of the effects of raw material selection on the properties of geopolymer composites. It is shown that the raw materials and processing conditions are critical in determining the setting behavior, workability and chemical and physical properties of geopolymeric products. The structural and chemical characteristics that are common to all geopolymeric materials are presented, as well as those that are determined by the specific interactions occurring in different systems, providing the ability for tailored design of geopolymers to specific applications in terms of both technical and commercial requirements.

Geopolymer technology: the current state of the art

John L. Provis

Papers

Geopolymer technology: the current state of the art

The Role of Inorganic Polymer Technology in the Development of ‘Green Concrete’

Understanding the relationship between geopolymer composition, microstructure and mechanical properties

Advances in alternative cementitious binders

Alkali-activated materials