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:
- additional example jobs
- workflow tools for coordination/ automation.
- A guide for new users.
Popular applications¶
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 |