|
Hardware
- Computing Nodes - 80 computing nodes of IBM eServer 326. Each computing node consists of:
- CPU – AMD Opteron 275 DualCore 2.2GHz x 2
- Main Board – IBM eSeries e326
- Memory – 4GB DDR400 Registered/ECC SDRAM
- Hard Disk – SCSI 36GB
-
Storage Nodes - 2 storage nodes.
- CPU – AMD Opteron 248 2.2GHz x 2
- Main Board – Supermicro X5DPE-G2
- Memory – 8GB DDR400 Registered/ECC SDRAM
- Hard Disk – ATA-100 SATA 400GB x 16
- SATA card – Serial ATA Raid card x 2
- Network card – Intel PRO/1000 MT Server Adapter x 2
|
Network
Gigabit switch – Nortel Baystack5510 -48 ports 10/100/1000Mbps switch x 6
|
Operating System
Fedora Core 4 X86_64: Linux kernel 2.6.14 SMP
|
Compilers
-
C/C++ Compiler
- GNU GCC Collection 4.02 X86_64 (gcc,g++)
- Intel C/C++9.0 EM64T (icc)
- PGI C/C++6.0 X86_64 (pgc,pgcc)
- PathScale 2.53 X86_64 (pathcc,pathCC)
-
Fortran
- GNU GCC Collection 4.02 X86_64 (gfortran)
- Intel Fortran 9.0 EM64T (ifc)
- PGI PGF77 6.0 X86_64 (pgf77,pgf90)
- PathScale Fortran 2.53 X86_64 (pathf90,pathf95)
|
Libraries
-
MPICH 1.2.7pl
- MPICH compiled with GCC Compiler
- MPICH compiled with Intel Compiler
- MPICH compiled with PGI Compiler
- MPICH compiled with PathScale Compiler
-
LAM/MPI 7.11
- LAM/MPI compiled with GCC Compiler
- LAM/MPI compiled with Intel Compiler
- LAM/MPI compiled with PGI Compiler
- LAM/MPI compiled with PathScale Compiler
|
Queuing System:
Torque 2.0.0
|
Scheduler:
Maui 3.2.5
|
Chemical Applications
- ADF/BAND
- CRYSTAL
- AMBER 8
- Gaussian 03/GaussView
- DL_POLY
- GROMACS
- NWCHEM
- Molpro 2002.6
- CPMD
- CHARMM
- DMOl3
- DISCOVERY
- VASP
- babel (Openbabel)
- VMD
- gabedit
- molekel
- molden
|