Contact

Prof. Dr. Thorsten Klüner

Room:  W03 0-034

Tel.: +49 441 798 3681

Fax: +49 441 798 3964

Address:
Faculty V
Department of Chemistry
Carl von Ossietzky Universität
Carl-von-Ossietzky-Str. 9 - 11
D-26129 Oldenburg

High-Performance Computing

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.
 

Resources exclusively used by the research group Theoretical Chemistry:

ServerCPUsCoresMemory
(GB)
Disk Space (TB)Purpose
Eclipse2 x AMD EPYC 7F72 Tetracosacore
@ 3.2 GHz
4820483.7 (SSD)Computation
Fulminatrix2 x AMD EPYC 7F72 Tetracosacore
@ 3.2 GHz
4820483.7 (SSD)        "
      
Orion4 x Intel Cascade Lake Octadecacore
@ 3.1 GHz
7230947.3 (SSD)        "
      
Sulaco2 x Intel Skylake Octadecacore @ 3.0 GHz3615363.4 (SSD)        "
Galileo2 x Intel Skylake Dodecacore @ 2.1 GHz241922.2        "
   
Jacobi1 x Intel Broadwell Octocore @ 3.2 GHz8640.12Development /
Computational Algebra
   
Lexx2 x Intel Haswell Octocore @ 3.2 GHz161281.2Computation
Equinox2 x Intel Haswell Octocore @ 3.2 GHz161281.2        "
Eagle2 x Intel Haswell Octocore @ 3.2 GHz161281.2        "
Aurora2 x Intel Haswell Octocore @ 3.2 GHz161281.2        "
Pioneer2 x Intel Haswell Octocore @ 3.2 GHz165122.2        "
Voyager2 x Intel Haswell Octocore @ 3.2 GHz165122.2 (SSD)        "
Narada2 x Intel Haswell Octocore @ 3.2 GHz165122.2 (SSD)        "
   
Serenity2 x Intel Ivybridge Octocore @ 2.6 GHz161282.1        "
Intrepid2 x Intel Ivybridge Octocore @ 2.6 GHz161282.1        "
Challenger2 x Intel Ivybridge Octocore @ 2.6 GHz161282.1        "
Falcon2 x Intel Ivybridge Octocore @ 2.6 GHz161282.1        "
   
Rutile4 x Intel Sandybridge Octocore @ 2.7 GHz325123.5        "
Antares4 x Intel Sandybridge Octocore @ 2.7 GHz325123.5        "
Columbia2 x Intel Sandybridge Octocore @ 2.6 GHz161920.8        "
Eventhorizon2 x Intel Sandybridge Octocore @ 2.6 GHz161920.8        "
Enterprise2 x Intel Sandybridge Octocore @ 2.6 GHz161920.8        "
Galactica2 x Intel Sandybridge Octocore @ 2.6 GHz161920.8        "
      
Endeavour 4 x Intel Westmere Octocore @ 2.0 GHz322560.4        "
Valleyforge   4 x AMD Opteron Octocore @ 2.4 GHz321282.2        "
Darkstar8 x AMD Opteron Quadcore @ 2.6 GHz321280.8        "
Nostromo8 x AMD Opteron Quadcore @ 2.6 GHz321280.8        "
         
Sal90001 x Intel Haswell Quadcore @ 3.4 GHz4322.5File Server / Development
Hal90001 x Intel Sandybridge Quadcore @ 3.1 GHz480.6File Server / Management
Sandbox    Administration
   
Atlas2 x AMD Opteron Singlecore @ 2.0 GHz240.08File Server
Nemesis2 x AMD Opteron Singlecore @ 1.6 GHz240.2Graphics
Kocmoc2 x AMD Opteron Dualcore @ 2.6 GHz480.16Development
Hybris2 x AMD Opteron Singlecore @ 1.6 GHz241.1 / 2.2File Server
   
GlomgoldIntel Atom DualCore-D2550225.8 TBBackup Storage
ScroogeIntel Atom DualCore-D2550228.6 TBBackup Storage
KnoxIntel Atom DualCore-D2550228.6 TBBackup 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.

Quantum chemistry software

CRYSTAL17

www.crystalsolutions.eu

DYN7D

serial and parallel versions - developed within our own research group

Gaussian16

gaussian.com/gaussian16/

MOLCAS 8.2

www.molcas.org

MOLPRO2018  

www.molpro.net

ORCA 4.2

orcaforum.kofo.mpg.de/app.php/portal
MCTDH

www.pci.uni-heidelberg.de/cms/mctdh.html

Further important programs: CP2k, GaussView 6, MOLDEN 5, XCrySDen, VESTA.

 

 

(Changed: 2021-07-22)