Equipment
Quantum mechanical calculations on crystal structures or molecular clusters, i.e. solving the many-particle Schrödinger equation, is only possible with high-performance computing clusters. The Institute of Theoretical Physics operates several of these so-called high-performance computing clusters. Sufficient memory must also be available for the calculated data. According to DFG guidelines (p. 21, recommendation 7) , primary research data must also be stored for 10 years. For these purposes, we continue to operate 2 file servers with up-to-date hardware and software such as RAID-Z2 redundancy and ZFS snapshots.
Fileserver
| Server | Size | Operating system | Redundancy |
|---|---|---|---|
| dyson | 16 TB | Debian 10 | RAID-5 |
| turing | 55 TB | FreeBSD 11.2 | Raid-Z2, ZFS-Snapshots |
High-Performance-Computing Cluster
- HPC Cluster "dyson" with 35 nodes and a total of 668 cores
- Diverse workstations with Nvidia Titan and 2x Nvidia Titan respectively. 2x Nvidia GTX 750 TI or Nvidia GTX 1050 Ti GPUs
- Software: Quantum Espresso, Wien2k, NRLMOL, GPAW, Elk, CPMD, Maple, MathCad, Gaussian, Origin, Mathematica, etc.
| Partition | Number Nodes | CPU Type (Arch) | Clock | Cores / Node | RAM (total) | RAM / Core | Instruction Set |
|---|---|---|---|---|---|---|---|
| fquad | 4 | Intel Xeon X5365 (Clovertown) | 2.00 GHz | 8 | 4x4 GB = 16 GB | ~2 GB / Core | SSE1-3 |
| darwin | 4 | Intel Xeon W5580 (Gainestown) | 3.20 GHz | 8 | 6x4 GB = 24 GB | ~3 GB / Core | SSE1-4.2 |
| cuda* | 8 | AMD Opteron 6180 SE (Magny-Cours) | 2.50 GHz | 24 | 16x8 GB = 128 GB | ~5 GB / Core | SSE1-4a |
| chrome | 12 | AMD Opteron 6238 (Interlagos) | 2.60 GHz | 24 | 12x8 GB = 96 GB | ~4 GB / Core | SSE1-4.2, AVX |
| sulfur | 2 | Intel Xeon E5-2650 v2 (Ivy Bridge EP) | 2.60 GHz | 16 | 8x8 GB = 64 GB | ~4 GB / Core | SSE1-4.2, AVX |
| calcium | 4 | Intel Xeon E5-2640v4 (Broadwell EP) | 2.40 GHz | 20 | 6x16 GB = 96 GB | ~5 GB / Core | SSE1-4.2, AVX1+2, FMA3 |
| magnesium | 1 | Intel Xeon E5-2643 v3 (Haswell EP) | 3.40 GHz | 12 | 8x8 GB = 64 GB | ~5 GB / Core | SSE1-4.2, AVX1+2, FMA3 |
| gadolinium | 1 | AMD EPYC 7551 | 2.00 GHz | 64 | 16x16 GB = 256 GB | ~ 4 GB / Core | SSE1-4.2, AVX1+2, FMA3 |
| *Cuda nodes also have an NVidia GeForce GTX 580 graphics card with 512 CUDA cores, 1536 MB GDDR5 | |||||||
Raman Labor
