Atomistic simulation software on Jean Zay
This page shows the atomistic simulation software installed on Jean Zay. They are mainly destined for users associated with the following thematic committees:
- CT7: Molecular dynamics applied to biology
- CT8: Quantum chemistry and molecular modelling
- CT9: Physics, chemistry and material properties
An introduction to IDRIS, Genci and some basic advice are available in this document (01/2020).
All products are available for CPU.
| Tested products | Available with GPU support on Jean Zay | Benchmarks |
|---|---|---|
| Abinit | Yes | |
| ADF/AMS | Yes | |
| Amber | Yes | |
| CP2K | Yes | |
| CPMD | Yes | |
| Crystal | No | |
| Gaussian | Yes | |
| Gromacs | Yes | Benchmarks for Gromacs on Jean Zay |
| LAMMPS | Yes | |
| OpenMolcas | No | |
| Molpro | No | |
| NAMD | Yes | Benchmark for NAMD on Jean Zay |
| NWChem | No | |
| OpenMX | No | |
| ORCA | No | |
| Quantum Espresso | No | |
| Siesta | No | |
| VASP | Yes | VASP Benchmark on Jean Zay |
| QMCpack | Yes |
| NON-tested products | Available with GPU support on Jean Zay |
|---|---|
| BigDFT | Yes |
| Products currently being installed | |
| Dalton |
Python for atomistic simulation
A module gathering Python products for atomistic simulation is available.
module load atomistic_simulation/py3
To know what packages are installed you can type:
module help atomistic_simulation/py3