QUANTUM ESPRESSO
What is Quantum ESPRESSO
Quantum 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, ultrasoft, and PAW). Quantum ESPRESSO stands for opEn Source Package for Research in Electronic Structure, Simulation, and Optimization. It is freely available to researchers around the world under the terms of the GNU General Public License. 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. Quantum ESPRESSO is evolving towards a distribution of independent and inter-operable codes in the spirit of an open-source project. Researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.
In this page you can find the launching and submission syntax for Quantum espresso codes on the ENEA-GRID. Please, read the following documentation for running serial/parallel application on CRESCO clusters using LSF framework: Batch Jobs / LSF. This is not a tutorial about using codes like PWscf, cp, etc. for that, you may find documentation and tutorial on the official web site www.quantum-espresso.org.
ENEA-GRID/CRESCO utilization rules
JOB SUBMISSION SCRIPT on CRESCO6
To submit on CRESCO6 use the script named qe . To know the installed versions simply type:
For help on how to use the script:
qe --version
qe --help
CRESCO Cluster |
CRESCO6 front-end cresco6x001 cresco6x002 |
|---|---|
LSF submission |
bsub -n N -q queue bsub_options -o lsf.out -e file.err qe version mode exe input.inp output.out args |
where: |
|---|
version = Quantum Espresso version (e.g. 6.3.0) |
mode = par or ser (i.e. parallel or serial) |
exe = QE 6.3.0 executables list (link) |
args = -nimage, -npool, -nband, -ntg, -northo, -ndiag, useful to improve parallel scalability (link) |
Example of job submission on CRESCO6
To submit a job on CRESCO6 using the PWscf module of the 6.3.0 version with only MPI parallelism and using 96 processors:
bsub -n 96 -q cresco6_48h24 -o lsf_file.out -e file.err qe 6.3.0 par pw input.inp output.out
Interactive submission of serial version 6.3.0 on CRESCO6 using the PWscf module:
qe 6.3.0 ser pw input.inp output.out
Pseudopotentials:
different types of pseudopotentials are in the directory /afs/enea.it/software/qu_esp/pseudo/ (list, link)
external links:
http://www.quantum-espresso.org/pseudopotentials/
https://www.materialscloud.org/discover/sssp/table/efficiency
http://www.physics.rutgers.edu/gbrv/
vdW_kernel_table is in the directory /afs/enea.it/software/qu_esp/pseudo/.
Some useful bsub options: -W time_in_minute, -R "span[ptile=16]", -R "span[ptile=48]",
-R "same[model]", -R "select[model==xxx]",
-R "select[hname==crescoxx1 || hname==crescoxx2]", -R "select[hname!=crescoxx3]".