| Info |
|---|
Click Here for the molecular dynamics package ESPResSo |
Quantum Espresso is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials.
Usage
| Version | module name |
|---|---|
| 6.5 | quantum-espresso/6.5 |
| 6.6 | qu6ntum-espresso/6. |
| 6 |
Required modules
- intel/20.0.3 OR intel/2021.3.0 (6.6. only)
- mvapich2/2.3.4 OR mpich/3.3.2
...
Quantum Espresso parallelization is optimized using input variables nimages, npool, ntg and ndiag. An incorrect value for these variables will result in loss of performance. Users are expected to run a few benchmarks to obtain optimum value for these variables before running production simulations.
Links
For more information visit https://www.quantum-espresso.org/resources/users-manual
