The Resources
Here is a list of the hard- and software we use to achieve the results
in our research: Hardware
-
Erwin-Cluster
-
- 1 fileserver quad-core AMD Opteron 2380@2.5 GHz
memory: 8 GB, disk capacity: 1.8 TB RAID6 - 1 loginserver quad-core AMD Opteron 2380@2.5 GHz
memory: 8 GB, disk capacity: 300 GB RAID1 - 22 nodes with dual quad-core AMD Opteron 2384@2.7 GHz
memory: 32 GB, disk capacity: 1 TB RAID0
- 1 fileserver quad-core AMD Opteron 2380@2.5 GHz
-
MaRC
-
- 1 fileserver dual twin-core AMD Opteron 2.0 GHz
- 1 loginserver dual twin-core AMD Opteron 2.0 GHz
- 85 nodes with dual twin-core AMD Opteron 2.0 GHz
- 57 nodes with dual twin-core AMD Opteron 2.4 GHz
-
Hueckel-Cluster (retired since August 17th, 2009)
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- 1 fileserver dual Intel Xeon EMT64 2.8 GHz
- 1 loginserver dual Intel PIII 800 MHz
- 44 nodes with dual Intel PIII 1.0 GHz
- 11 nodes with Intel PIII 1.1 GHz
Software
-
Programs for Computational Quantum Chemistry
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- ADF
http://www.scm.com
- GAMESS
http://www.msg.ameslab.gov/
- Gaussian
http://www.gaussian.com
- Molcas
http://www.teokem.lu.se/molcas
- Molpro
http://www.molpro.net
- ORCA
http://www.thch.uni-bonn.de/tc/orca/
- Turbomole
http://www.cosmologic.de/QuantumChemistry/main_qChemistry.html
- ADF
-
Queuingsystem for batchprocessing in the cluster(s)
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- Son of GridEngine (SGE) 6.2u5
https://arc.liv.ac.uk/trac/SGE/
- Son of GridEngine (SGE) 6.2u5
-
Libraries for mathematical operations
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Libraries for parallel programming
-
- Global Arrays
http://www.emsl.pnl.gov/docs/global
- LAM-MPI
http://www.lam-mpi.org
- Linda
http://www.lindaspaces.com/products/linda.html
- MPICH
http://www.mcs.anl.gov/research/projects/mpi/mpich1-old/
- MPICH2
http://www-unix.mcs.anl.gov/mpi/mpich2
- Open MPI
http://www.http://www.open-mpi.org
- OpenMP
http://www.openmp.org
- PVM
http://netlib.org/pvm3/index.html
- Global Arrays
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