General information
opEn-SourceP ackage for Research in Electronic Structure, Simulation, and Optimization
ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ultrasoft).
The 6.1 version is availabe. The home page of the code is in DEMOCRITOS National Simulation Center of the Italian INFM.
Quantum ESPRESSO builds onto newly-restructured electronic-structure codes (PWscf, PHONON, CP90, FPMD, Wannier) that have been developed and tested by some of the original authors of novel electronic-structure algorithms – from Car-Parrinello molecular dynamics to density-functional perturbation theory – and applied in the last twenty years by some of the leading materials modeling groups worldwide. Innovation and efficiency is still our main focus.
How to use
[intlink id=”4795″ type=”post”] See how to send espresso section.[/intlink]
Monitorization
- remote_vi: Shows the *.out file of espresso.
- myjobs: During the execution of a job it shows the CPU and memory (SIZE) usage.
Benchmark
We show various benchmarks results for ph.x and pw.xy in our service the machines. The best are the Xeon nodes and scale well up to 32 cores. Notice that the communication network in the Xeon nodes is better.
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