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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.


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 06/01/2023).

Density functional theory

Application Perlmutter GPU Perlmutter CPU
BerkeleyGW 3.x 3.x
CP2K 2022.1 (docker) 2022.1 (docker)
SIESTA - 4.0.2 (spack)
Quantum ESPRESSO 7.x 7.x
VASP 6.x 5.4, 6.x
Wannier90 3.1.0 -

Molecular dynamics

Application Perlmutter GPU Perlmutter CPU
AMBER 20 20
Abinit - -
Gromacs 2022.3 2021.5-plumed
LAMMPS 2022.11.03 2022.11.03
NAMD 2.15a2 2.15a2

Chemistry applications

Application Perlmutter GPU Perlmutter CPU
GAMESS 9/30/2022 R2 9/30/2022 R2
Q-Chem - -
NWChem (future) (future)

Mathematical environments

Application Perlmutter GPU Perlmutter CPU
Mathematica 13.0.1 13.0.1
MATLAB R2021b R2021b


Application Perlmutter GPU Perlmutter CPU
ParaView 5.11.1 5.11.1