Using the P4-Xeon cluster HPCCC, Science Faculty, HKBU Software installed Cluster operating system RockS2.3.2fromwww.rocksclusters.org · MPI and pvm libraries LAM/MPI 6.5.9. MPICH 1.2.5 Pvm3.4.3-6beolin Compilers GCC2.96.GCC3.2.3 PGI C/C++/f77/f90/hpf version 4.0 MATH libraries atlaS 3. 1. ScaLAPACK SPRNG 20a Application software MATLAB 6.1 with mPitB Gromacs 3. 1. 4. NAMD2.5b1. Gamess · Editors VI, pIco, emacs, Joe Queuing system OpenPBs 2.3.16, Maui schedulerUsing the P4-Xeon cluster HPCCC, Science Faculty, HKBU Software installed • Cluster operating system – ROCKS 2.3.2 from www.rocksclusters.org • MPI and PVM libraries – LAM/MPI 6.5.9, MPICH 1.2.5, PVM 3.4.3-6beolin • Compilers – GCC 2.96, GCC 3.2.3 – PGI C/C++/f77/f90/hpf version 4.0 • MATH libraries – ATLAS 3.4.1, ScaLAPACK, SPRNG 2.0a • Application software – MATLAB 6.1 with MPITB – Gromacs 3.1.4, NAMD2.5b1 , Gamess • Editors – vi, pico, emacs, joe • Queuing system – OpenPBS 2.3.16, Maui scheduler