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Introduction and Licensing

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 and ultrasoft).

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.

Please visit the Quantum-espresso-webpage for complete information and documentation.

Installed Versions

The following version 5.2 of Quantum-ESPRESSO is available on the SuperMUC and Linux-Cluster.

Usage

Before running Quantum-ESPRESSO job, please load the module environment appropriate first after login to the system via:

 module load qespresso

Serial and parallel execution of Quantum-ESPRESSO

After loading the module of Quantum-ESPRESSO, the directorie (pseudo) containing the needed pseudopotentials is in

echo $QESPRESSO_PSEUDO

and the executables files are in:

echo $QESPRESSO_BIN

The sequential execution of Quantum-ESPRESSO (example for band-structure calculation) :

pw.x -np 1 / or bands.x  inputfilename

Running parallel Q-ESPRESSO with script job on Linux-Cluster and SuperMUC

Linux-Cluster (SLURM)SuperMUC (LoadLeveler)
#!/bin/bash
#SBATCH -o /home/cluster/group/user/job_name.%j.out
#SBATCH -D /home/cluster/group/user/job_name.%j.out
#SBATCH -J <job_name>
#SBATCH --get-user-env
#SBATCH --clusters=mpp1
#SBATCH --ntasks=32
#SBATCH --mail-type=end
#SBATCH --mail-user=<email_address>@<domain>
#SBATCH --export=NONE
#SBATCH --time=24:00:00 source /etc/profile.d/modules.sh cd mydire <link to your input> module load qespresso srun -n 8 pw.x / or bands.x my-job.inp
or
srun_ps -n 8 -i my-job.inp pw.x
#!/bin/bash
#@ wall_clock_limit = 48:00:00
#@ job_type = parallel
#@ class = micro
#@ node = 10
#@ tasks_per_node = 16
# (on the fat node system, you can use tasks_per_node = up to 40)
#@ network.MPI = sn_all,not_shared,us
#@ energy_policy_tag = my_energy_tag
#@ minimize_time_to_solution = yes
#@ initialdir = $(home)/mydir
#@ output = job$(jobid).out
#@ error = job$(jobid).err
#@ notification=always
#@ notify_user=your-email@xyz.de
#@ queue
. /etc/profile
cd  $HOME/mydire  <link to your input>
module load qespresso/6.1
mpiexec -n 160 pw.x / or bands.x  my-job.inp 

Dokumentation

  • After execution of module load qespresso, the environment variable documentation points to a directory containing the Quantum-ESPRESSO documentation as it comes with the source code:

  • ls -C   $QESPRESSO_DOC
    ls -C  $QESPRESSO_BASE
    
  • Other format of the documentation and more information may be found on the Quantum-ESPRESSO-webpage

Examples

After loading the environment appropriate module, the Quantum-ESPRESSO examples:

ls -C $QESPRESSO_EXAMPLES

Support

If you have any questions or problems with the installed version of Quantum-ESPRESSO on the different LRZ platforms, please don't hesitate to open a trouble ticket under: https://servicedesk.lrz.de/?lang=de