✦ LIBER ✦

An optimized MD program for the vector computer cyber 205

✍ Scribed by Stefan Brode; Reinhart Ahlrichs

Publisher: Elsevier Science
Year: 1986
Tongue: English
Weight: 661 KB
Volume: 42
Category: Article
ISSN: 0010-4655
DOI: 10.1016/0010-4655(86)90230-4

No coin nor oath required. For personal study only.

✦ Synopsis

The potential of supercomputers for MD simulation runs is explored for the CYBER 205 vectorcomputer in the treatment of molecular liquids with site-site interaction potentials. Careful vectorization and optimization of remaining scalar codes is shown to reduce the CPU time to 7% as compared to the original code. The advantage of avoiding 10 completely by computing time correlation functions in the course of the MD run is demonstrated. Special emphasis is given to optimized data structures and data flow in order Jo minimize start up times and to exploit the hardware features of the CYBER 205.

📜 SIMILAR VOLUMES

Vectorization of molecular dynamics Fort

Vectorization of molecular dynamics Fortran programs using the cyber 205 vector processing computer

✍ R. Vogelsang; M. Schoen; C. Hoheisel 📂 Article 📅 1983 🏛 Elsevier Science 🌐 English ⚖ 496 KB

A concept of vectorization of molecular dynamics Fortran programs for the use of the Cyber 205 machine is presented. It is shown that for calculations with larger particle systems the program runs faster on the 205 than on the Cray-i by about a factor of two. Against conventional computers like the

Optimizing numerical weather forecasting

Optimizing numerical weather forecasting models for the CRAY-1 and cyber 205 computers

✍ A. Dickinson 📂 Article 📅 1982 🏛 Elsevier Science 🌐 English ⚖ 877 KB

The Meteorological Office has recently acquired a Cyber 205 computer system which will be used to run large numerical models of the atmosphere and weather forecasting models. In particular a new operational forecast model has been developed for this computer and this is being coded to take full adva

A fast vectorized program for the CDC cy

A fast vectorized program for the CDC cyber 205 to simulate the ising spin glass in three dimensions

✍ Gyan Bhanot; Román Salvador; Dennis Duke; K.J.M. Moriarty 📂 Article 📅 1988 🏛 Elsevier Science 🌐 English ⚖ 778 KB

Comparison of the Singer method and the

Comparison of the Singer method and the constraints method for molecular dynamics with linear molecules on the vector computer CYBER 205

✍ C. Hoheisel; R. Vogelsang; M. Schoen 📂 Article 📅 1987 🏛 Elsevier Science 🌐 English ⚖ 622 KB

A Monte Carlo FORTRAN 200 programme for

A Monte Carlo FORTRAN 200 programme for the determination of static properties of liquids vectorized to run on the CYBER 205 vector processing computer

✍ R. Vogelsang; C. Hoheisel 📂 Article 📅 1987 🏛 Elsevier Science 🌐 English ⚖ 548 KB

We present a Monte Carlo programme version written in Vector-FORTRAN 200 which allows a fast computation of thermodynamic properties of dense model fluids on the CYBER 205 vector processing computer. A comparison of the execution speed of this programme, a scalar version and a vectorized molecular