High-Performance Computing
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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 ROSA, 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 |
| Valleyforge | 2 x AMD EPYC 9334 @ 2.7 GHz | 64 | 2304 | 3.8 (SSD) | Computation |
| Dauntless | 2 x AMD EPYC 7F72 Tetracosacore @ 3.2 GHz | 48 | 1024 | 8.0 (SSD) | Computation |
| Enigma | 2 x AMD EPYC 7F72 Tetracosacore @ 3.2 GHz | 48 | 2048 | 14.0 (SSD) | " |
| Eclipse | 2 x AMD EPYC 7F72 Tetracosacore @ 3.2 GHz | 48 | 2048 | 3.7 (SSD) | " |
| 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 | " |
| 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 AMD EPYC 7351 Hexadecacore @ 2.4 GHz | 16 | 64 | 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 | |
DYN7D | serial and parallel versions - developed within our own research group |
Gaussian16 | |
MOLCAS 8.2 | |
MOLPRO2023 | |
ORCA 5.0 | orcaforum.kofo.mpg.de/app.php/portal |
| MCTDH |
Further important programs: CP2k, GaussView 6, MOLDEN 5, XCrySDen, VESTA.