
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 | 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