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How to Send

Espresso

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

See how to send espresso  section.

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.

Tabla 1:Execution times pw.x (4.2.1 version).
System 8 cores 16 cores 32 cores
Xeon 1405 709 378
Itanium2 2614 1368 858
Opteron 2.4 4320 2020 1174
Core2duo 2.1
Tabla 2: Execution times ph.x (versión 4.2.1)
System 8 cores 16 cores 32 cores
Xeon 2504 1348 809
Itanium2 2968 1934 1391
Opteron 2.4 6240 3501 2033
Core2duo 2.1

More information

ESPRESSO Web page.

On Line Documentation.

ESPRESSO Wiki.

send_espresso

send_espresso

To launch espresso calculations to the queue system the send_espresso script is available. Executing it, send_espresso [Enter], the syntax of the command is shown:

send_espresso input Executable Nodes Procs_per_node Time Mem [``Otherqueue options'' ]
Input Name of the espresso input file without extension
Executable Name of the espresso program you want to use: pw.x, ph.x, cp.x,…
Nodos Number of nodes
Procs_per_node: Is the number of processors per node
Time: The walltime (in hh:mm:ss format) or the queue name
Mem Memory in  GB (without the unit)
[“Otras opciones de Torque”] See example bellow

Examples

Example1: send_espresso job1 pw.x 1 4 04:00:00 1
Example2: send_espresso job2 cp.x 2 4 192:00:00 8 "-W depend=afterany:1234"
Example3: send_espresso job5 pw.x 4 8 192:00:00 8 "-m bea -M email@adress.com"

Traditional way

The executables can be found in /software/Espresso, for instance to execute pw.x in queue script use

source /software/Espresso/compilervars.sh
/software/Espresso/bin/pw.x -npool ncores < input_file > output_file
In the -npool ncores option substitute ncores by the number of cores of the job.