Contact Information
Dept. of chemistry
and Biochemistry
University of
North Carolina
601 S. College Road
Wilmington, NC 28403
Office: DO 230B
Phone: 910-962-2439
e-mail: leehs[AT]uncw.edu
Resources
Hardware:
1. SGI XE1300 cluster:
- Head Node:
2 x Intel Nehalem (E5530, 2.40GHz, 5.8QPI)
12GB DDR3 RDIMM 1066MHz
2 TB total disk space
- 12 Compute Nodes :
2 x Intel Nehalem (E5530, 2.40GHz, 5.8QPI)
12GB DDR3 RDIMM 1066MHz
- Cluster connections:
Voltare 9024 DDR InfiniBand switch
Mellanox ConnectX HCA
- OS :
SuSE enterprise Linux / ISLE cluster manager
- Installed package
SGI ProPack 6
Intel Cluster Toolkit Compiler edition
2. Dell PowerEdge 2900:
- 2 x Intel Quadcore CPU(2.2GHz) with 4MB cache.
- 8GB RAM
Software:
QuantumEspresso : Plane-Wave/DFT/pseudopotential calculation for condensed phase systems
GAMESS : All-electron HF/DFT/MP2 calculation
CPMD : Car-Parrinello ab initio molecular dynamics package
Gromacs: Molecular dynamics package (united atom force field)
Amber : Molecular dynamics package (all atom force field)
PINY : Classical and Car-Parrinello molecular dynamics package