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
Add module: module load espresso/5.4.0
Dependent modules loaded: mvapich2 and intel
Usage: srun [ espresso code ] [ options ] -in [ input file ] > [ output file ]
Examples:
PWSCF run: srun $(which pw.x) -in [ input file ] > [ output file ]
CPMD run : srun $(which cp.x) -in [ input file ] > [ output file ]
Absolute path to espresso codes: /share/Apps/espresso/5.4.0/intel-16.0.3-mvapich2-2.1/bin
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srun [ espresso code ] [ options ] -in [ input file ] > [ output file ] |
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srun $(which pw.x) -in [ input file ] > [ output file ] |
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srun $(which cp.x) -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.
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