Theoretische Chemie - Klüner

High-Performance Computing

The theoretical investigation of the electronic structure of molecules and the quantum dynamical treatment of nuclear motion requires a special set of powerful hardware and efficient software.

Hardware

In order to produce results within our research aims in the field of electronic structure calculations and multidimensional wave packet dynamics (see also: research activities) the computer represents an indispensable tool.

The implementation of scientific computing is bound to high-performance computers that cover computer systems with high performance, memory and storage capacity.

Besides the recently installed Linux cluster system CARL, which is also used by various research groups of Faculties II and V (see: central High-Performance Computing - HPC), there are several resources exclusively reserved for the research activities of our group.

The following table gives an overview of the available resources:

 

Resources exclusively used by research group Theoretical Chemistry

 Server CPUs Memory (GB)
Disk Space (TB) Purpose
 Hal9000 1 x Intel Dualcore 2.3 GHz 8 0.6 File Server / Management
 Sal9000 1 x Intel Quadcore 3.1 GHz 8 2.5 File Server / Development
    
 Atlas 2 x AMD Opteron Singlecore 2.0 GHz 4 0.08 File Server
 Nemesis 2 x AMD Opteron Singlecore 1.6 GHz 4 0.2 Graphics
 Kocmoc 2 x AMD Opteron Dualcore 2.6 GHz 8 0.16 Development
 Hybris 2 x AMD Opteron Singlecore 1.6 GHz 4 1.1 / 2.2 File Server
 Darkstar 8 x AMD Opteron Quadcore 2.7 GHz 132 1.1 Computation
 Nostromo 8 x AMD Opteron Quadcore 2.7 GHz 132 1.1         "
 Executor 4 x AMD Opteron Hexacore 2.1 GHz 32 1.1         "
 Discovery 4 x AMD Opteron Hexacore 2.1 GHz 32 1.1         "
 Valleyforge
4 x AMD Opteron Octocore 2.4 GHz 132 2.6         "
 Endeavour
4 x Intel Westmere Octocore 2.0 GHz 256 3.5         "
 Antares
4 x Intel Sandybridge Octocore 2.7 GHz 512 3.5         "
 Rutile 4 x Intel Sandybridge Octocore 2.7 GHz 512 3.5         "
 Challenger 2 x Intel Ivybridge Octocore 2.6 GHz 128 2.1         "
 Falcon
2 x Intel Ivybridge Octocore 2.6 GHz 128 2.1         "
 Intrepid
2 x Intel Ivybridge Octocore 2.6 GHz 128 2.1         "
 Serenity
2 x Intel Ivybridge Octocore 2.6 GHz 128 2.1         "
 Narada
2 x Intel Haswell Octocore 3.2 GHz 512 2.2 SSD         "
 Voyager
2 x Intel Haswell Octocore 3.2 GHz 512 2.2 SSD         "
 Pioneer
2 x Intel Haswell Octocore 3.2 GHz 512 2.2         "
 Aurora
2 x Intel Haswell Octocore 3.2 GHz 128 1.2 Computation / 2 HE TwinPro Bundle
 Eagle
2 x Intel Haswell Octocore 3.2 GHz 128 1.2        "
 Equinox
2 x Intel Haswell Octocore 3.2 GHz 128 1.2        "
 Lexx
2 x Intel Haswell Octocore 3.2 GHz 128 1.2        "
    
 UV100 20 x Intel Nehalem Hexacore 2.4 GHz 640 12.0 Computation / integrated in HERO Cluster
 Glomgold Intel Atom DualCore-D2550 2 5.8 TB Backup Storage
 Scrooge Intel Atom DualCore-D2550 2 8.6 TB Backup Storage
 

Software


Apart from the necessary hardware the software is of major importance for a suitable calculation, modelling and simulation of complex systems. The following list gives a short reference of the applied computational chemistry programs.

MOLCAS 7.6 http://www.teokem.lu.se/molcas/

MOLPRO 2009 http://www.molpro.net/

DYN5D serial & parallel versions - developed within the research group

Further important programs: TURBOMOLE 6.1, MOLDEN 5.1, MOPAC2007, GaussView5, and GabeEdit.