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Applications

NERSC provides a wide variety of pre-built applications, optimized for our systems. The primary way these are provided in the NERSC environment is through modules.

Best practices

Best practices are not specific to any one application and ensure efficient use your project's allocation.

Note

Some available applications may be present, but may not necessarily have a dedicated page on this site. Please consult the module avail command on a NERSC system to see what is available.

In addition to application specific details NERSC also provides:

The tables here summarize the latest version available at NERSC, for different architectures, of several popular applications. Note that the Perlmutter software stack is still being built out: some applications are available at this time. For Perlmutter, these tables indicate applications that are available (as of 01/09/2023).

Density functional theory

Application Haswell KNL Perlmutter GPU Perlmutter CPU
BerkeleyGW 2.x 2.x 3.x 3.x
CP2K 6.1 6.1 2022.1 (docker) 2022.1 (docker)
SIESTA 4.1.5 4.1.5 - -
Quantum ESPRESSO 7.x 7.x 7.x 7.x
VASP 5.4, 6.x 5.4, 6.x 6.x 5.4, 6.x
Wannier90 3.1.0 3.1.0 - -

Molecular dynamics

Application Haswell KNL Perlmutter GPU Perlmutter CPU
AMBER 20 - 20 20
Abinit 8.10.3 8.10.3 - -
Gromacs 2020.2 2020.2 2022.3 2021.5-plumed
LAMMPS 2021.04.23 2021.04.23 2022.11.03 2022.11.03
NAMD 2.13 2.13 2.15a2 2.15a2

Chemistry applications

Application Haswell KNL Perlmutter GPU Perlmutter CPU
GAMESS 30SEPT2019 - - -
MOLPRO 2015.1 - - -
Q-Chem 5.2.2 - - 5.x, 6.x
NWChem 7.0.0 7.0.0 (future) (future)

Mathematical environments

Application Haswell KNL Perlmutter GPU Perlmutter CPU
Mathematica 12.0.0 - 13.0.1 13.0.1
MATLAB R2020b - R2021b R2021b

Visualization

Application Haswell KNL Perlmutter GPU Perlmutter CPU
VisIt 3.1.2 - - -
ParaView 5.6.0 - 5.10.1 5.10.1