By Zhang Xinhuai, Research Computing, Computer Centre on 20 Oct, 2016
VASP, Quantum Espresso, CASTEP, CPMD and ABINIT are the most popular ab initio molecular dynamics software used for calculating and simulating …
» Direct Numerical Simulation of Oscillatory Flow Over Rippled-bed Using Fourier-spectral/hp Element Discretization
By Dr. Asim Önder, Department of Civil and Environmental Engineering on 20 Oct, 2016
Introduction While propagating on shallow waters, moderate sea waves produce wavy patterns or ripples in sand. Despite the simple form of …
» Efficient Processing of Large Next Generation Sequencing Datasets
By Kar-Tong Tan, Ying Li, Prof. Henry Yang (Cancer Science Institute of Singapore, NUS) on 20 Oct, 2016
The advent of next-generation sequencing has made the generation of terabytes and petabytes of data readily accessible. When processing such a …
» Open Source CFD Solver OpenFOAM 3.0 in HPC Clusters
By Wang Junhong (Research Computing, Computer Centre) on 20 Oct, 2016
About OpenFOAM OpenFOAM is a multiphysics CFD open source code that is under active development. It is derived from an early …
» Cheaper Cloud Resources with AWS Spot Instances
By Yeo Eng Hee | Research Computing, NUS Computer Centre on 20 Oct, 2016
In my previous article, I wrote about the massive size of the resources currently available in the public cloud service providers …
» Can HPC and Big-Data Analytics Co-exist?
By Tan Chee Chiang, Computer Centre on 20 Oct, 2016
Traditional HPC and emerging Big-Data applications are both compute and data intensive. We will examine whether they have common requirements that …
» High Performance Computing in the Cloud
By Yeo Eng Hee (Research Computing, Computer Centre) on 20 Jun, 2016
Introduction There is a relatively new class of players in the high performance computing arena, in the likes of Amazon, Microsoft …
» Study of Adsorption of Imidazole on Iron Surface Using VASP
By Dr. Kee Choon Wee and Prof. Wong Ming Wah, Richard, Department of Chemistry on 20 Jun, 2016
VASP is a suite of programs that mainly performs density functional theory based calculations (functional such as PBE, LSDA). It uses …
» Facilitating Computer Aided Drug Discovery by GPU Accelerates Molecular Dynamics Simulations
By Dr. Lee Po-Hsien (Cancer Science Institute of Singapore, NUS), Dr. Ng Ley Moy (Cancer Science Institute of Singapore, NUS) and Prof. Teh Bin Tean (Cancer Science Institute of Singapore, NUS; Laboratory of Cancer Epigenome,NCCS; Division of Cancer and Stem Cell Biology, Duke-NUS Graduate Medical School; Institute of Molecular and Cellular Biology) on 20 Jun, 2016
Computer aided drug discovery (CADD) 1 is now extensively implemented in the early stage of drug design/discovery projects. Structure-based virtual screening …
» How Well Are We Doing HPC?
By Tan Chee Chiang (Research Computing, Computer Centre) on 20 Jun, 2016
The current HPC clusters provided by Computer Centre allow the use of up to 48 CPU cores to run parallel jobs. …