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
GaussianYes
GromacsYes 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