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:
- 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
2. Linux server 1:
- 4 x Intel Octa-Core CPU (E7-4830, 2.13 GHz, 24MB cache, 6.4GT/s, HT)
- 128 GB RAM (1033 MHz)
- 3TB, 15K SAS storage
3. Linux server 2:
- 4 x Intel Octa-Core CPU (E5-4640, 2.40 GHz, 20MB cache, 8.0GT/s, HT)
- 64 GB RAM (1600 MHz)
- 3.6TB, 10K SAS storage
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