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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: very few applications are available at this time. For Perlmutter, these tables indicate applications that we anticipate becoming available during the early-access period.

Density functional theory

Application Haswell KNL Perlmutter GPU (Anticipated)
BerkeleyGW 2.0, 3.0 2.1, 3.0 Yes
CP2K 6.1 6.1 Yes
SIESTA 4.1.5 4.1.5 -
Quantum ESPRESSO 6.7 6.7 Yes
VASP 20181030 20181030 Yes (6.2.1)
Wannier90 3.0.0 3.0.0 -

Molecular dynamics

Application Haswell KNL Perlmutter GPU (Anticipated)
AMBER 20 - Yes
Abinit 8.10.3 8.10.3 (see below)
Gromacs 2020.2 2020.2 -
LAMMPS 2021.04.23 2021.04.23 Yes
NAMD 2.1.3 2.13 -

Chemistry applications

Application Haswell KNL Perlmutter GPU (Anticipated)
GAMESS 30SEPT2019 - (see below)
MOLPRO 2015.1 - -
Q-Chem 5.2.2 - (see below)
NWChem 7.0.0 7.0.0 Yes

Mathematical environments

Application Haswell KNL Perlmutter GPU (Anticipated)
Mathematica 12.0.0 - Yes (12.3.1)
MATLAB R2020b - Yes (R2021a)

Visualization

Application Haswell KNL Perlmutter GPU (Anticipated)
VisIt 3.1.2 - -
ParaView 5.6.0 - Yes (5.9.1)