Molecular Dynamics Simulation on a Parallel Computer
نویسندگان
چکیده
منابع مشابه
Highly Parallel Molecular Dynamics Simulation
Molecular simulations with a large number of atoms (> 10e6) and time steps (> 10e6) require a tremendous amount of computational power, which can be provided by highly parallel machines only. This paper presents the results of our research in that area, focussing on the algorithmic aspects and the possibilities to increase the efficiency of the simulation. We identified the division of the simu...
متن کاملAmorphous Silica: A Molecular Dynamics Computer Simulation
We use molecular dynamics computer simulations to calculate the frequency dependence of the specific heat of a SiO2 melt. The ions interact with the BKS potential and the simulations are done in the NVE ensemble. We find that the frequency dependence of the specific heat shows qualitatively the same behavior as the one of structural quantities, in that at high frequencies a microscopic peak is ...
متن کاملMolecular Dynamics computer simulation of nanoflows
In this paper we present the results of utilizing scientific computing methodologies to address an engineering problem from nano technologies. In nano and microscale, the calculation could only be done with some particle based representation method. One of them is Molecular Dynamics (MD) method. In the paper we describe the construction of the Molecular Dynamics Method and ...
متن کاملLarge Scale Simulation of Parallel Molecular Dynamics
This paper aims to describe the implementation of TAKAKAW, an efficient parallel application for the simulation of molecular dynamics designed to handle large proteins in biology. The implementation is based on the multi-threading parallel programming environment, called ATHAPASCAN 1 which allows to implement and evaluate easily several load-balancing strategies. Some experiments run on one of ...
متن کاملTopology-Aware Parallel Molecular Dynamics Simulation Algorithm
We have developed the topology-aware parallel molecular dynamics (TAPMD) algorithm, in which the processors are rearranged automatically according to resource topology so as to minimize the cost required for the simulation. It is demonstrated that TAPMD can reduce the communication time to less than half compared to the time in the worst case on a distributed PC clusters. This improvement is ex...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Molecular Simulation
سال: 1990
ISSN: 0892-7022,1029-0435
DOI: 10.1080/08927029008022127