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 |
|---|---|
| 6.5 | quantum-espresso/6.5 |
| 6.6 | qu6ntum-espresso/6.5 |
Required modules
- intel/20.0.3
- mvapich2/2.3.4 OR mpich/3.3.2
srun [ espresso code ] [ options ] -in [ input file ] > [ output file ]
Example
Sample input and submission script is available at /share/Apps/examples/espresso
Important
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.
