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:

Server CPUs Cores Memory
(GB)
Disk Space (TB) Purpose
Eclipse 2 x AMD EPYC 7F72 Tetracosacore
@ 3.2 GHz
48 2048 3.7 (SSD) Computation
Fulminatrix 2 x AMD EPYC 7F72 Tetracosacore
@ 3.2 GHz
48 2048 3.7 (SSD)         "
           
Orion 4 x Intel Cascade Lake Octadecacore
@ 3.1 GHz
72 3094 7.3 (SSD)         "
           
Sulaco 2 x Intel Skylake Octadecacore @ 3.0 GHz 36 1536 3.4 (SSD)         "
Galileo 2 x Intel Skylake Dodecacore @ 2.1 GHz 24 192 2.2         "
     
Jacobi 1 x Intel Broadwell Octocore @ 3.2 GHz 8 64 0.12 Development /
Computational Algebra
     
Lexx 2 x Intel Haswell Octocore @ 3.2 GHz 16 128 1.2 Computation
Equinox 2 x Intel Haswell Octocore @ 3.2 GHz 16 128 1.2         "
Eagle 2 x Intel Haswell Octocore @ 3.2 GHz 16 128 1.2         "
Aurora 2 x Intel Haswell Octocore @ 3.2 GHz 16 128 1.2         "
Pioneer 2 x Intel Haswell Octocore @ 3.2 GHz 16 512 2.2         "
Voyager 2 x Intel Haswell Octocore @ 3.2 GHz 16 512 2.2 (SSD)         "
Narada 2 x Intel Haswell Octocore @ 3.2 GHz 16 512 2.2 (SSD)         "
     
Serenity 2 x Intel Ivybridge Octocore @ 2.6 GHz 16 128 2.1         "
Intrepid 2 x Intel Ivybridge Octocore @ 2.6 GHz 16 128 2.1         "
Challenger 2 x Intel Ivybridge Octocore @ 2.6 GHz 16 128 2.1         "
Falcon 2 x Intel Ivybridge Octocore @ 2.6 GHz 16 128 2.1         "
     
Rutile 4 x Intel Sandybridge Octocore @ 2.7 GHz 32 512 3.5         "
Antares 4 x Intel Sandybridge Octocore @ 2.7 GHz 32 512 3.5         "
Columbia 2 x Intel Sandybridge Octocore @ 2.6 GHz 16 192 0.8         "
Eventhorizon 2 x Intel Sandybridge Octocore @ 2.6 GHz 16 192 0.8         "
Enterprise 2 x Intel Sandybridge Octocore @ 2.6 GHz 16 192 0.8         "
Galactica 2 x Intel Sandybridge Octocore @ 2.6 GHz 16 192 0.8         "
           
Endeavour 4 x Intel Westmere Octocore @ 2.0 GHz 32 256 0.4         "
Valleyforge   4 x AMD Opteron Octocore @ 2.4 GHz 32 128 2.2         "
Darkstar 8 x AMD Opteron Quadcore @ 2.6 GHz 32 128 0.8         "
Nostromo 8 x AMD Opteron Quadcore @ 2.6 GHz 32 128 0.8         "
              
Sal9000 1 x Intel Haswell Quadcore @ 3.4 GHz 4 32 2.5 File Server / Development
Hal9000 1 x Intel Sandybridge Quadcore @ 3.1 GHz 4 8 0.6 File Server / Management
Sandbox         Administration
     
Atlas 2 x AMD Opteron Singlecore @ 2.0 GHz 2 4 0.08 File Server
Nemesis 2 x AMD Opteron Singlecore @ 1.6 GHz 2 4 0.2 Graphics
Kocmoc 2 x AMD Opteron Dualcore @ 2.6 GHz 4 8 0.16 Development
Hybris 2 x AMD Opteron Singlecore @ 1.6 GHz 2 4 1.1 / 2.2 File Server
     
Glomgold Intel Atom DualCore-D2550 2 2 5.8 TB Backup Storage
Scrooge Intel Atom DualCore-D2550 2 2 8.6 TB Backup Storage
Knox Intel Atom DualCore-D2550 2 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.

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)