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Quantum Espresso#

Quantum Espresso is a suite for first-principles electronic-structure calculations and materials modeling, distributed for free and as free software under the GNU General Public License.

Quantum Espresso at NHPCC#

There are two ways to run Quantum Espresso on Panthera cluster:

  • Interactive mode
  • Using subqe command

Interactive mode#

First, create an interactive job to connect to one of the compute nodes: 

u111112@login1:~/wrkdir> srun -n 4 --mem=1G -p short -t 10 --pty /bin/bash
srun: job 57293 queued and waiting for resources
srun: job 57293 has been allocated resources
u111112@cn-12-1:~/wrkdir>

Then, you have to load the Quantum Espresso module:

u111112@cn-12-1:~/wrkdir> ml QuantumESPRESSO

Tip

In order to see all Quantum Espresso versions installed on Panthera you can type QuantumESPRESSO and press the Tab key twice. For more information on how to use modules, please visit this page.

Finally, you can use one of the binary commands of Quantum Espresso like pw.x:

u111112@cn-12-1:~/wrkdir> pw.x ...

Using subqe command#

This is the fast and easiest method most users prefer to load and run Quantum Espresso on the cluster. Simply on login node press subqe command without any options to see it's help:

u111112@login1:~/wrkdir> subqe
Create and submit job for QuantumEspresso

Usage: subqe <INPUT> [OPTION]

        -n  <n1[:n2]>     Number of MPI and OpenMP processors.
        -N  <n3[:n4]>     Number of nodes and number of tasks per node. 
        -m  <mem>         Memory required for job (GB).
        -p  <part>        Partition name to submit the job. (use 'sinfo')
        -v  <ver>         Software version. Available: 7.2, 7.1, 6.8, 6.7, 6.5, 6.3, 5.3 Default: 7.1 
        -x  <exe>         Name of exec file. Default: pw.x
        -o  <opt>         Option of exec file.
        -j  <jobname>     Default: name of input file.
        -l  <disk>        Disk space required for scratch (GB). Run on local hard disk.
        -t  <time>        run time of the job. Valid format: M, H:M:S, D-H, D-H:M
        -so <sopt>        Additional slurm options if needed.
        -no               Only write job file.
        -h | --help       Print this message and exit.

 Example:  subqe input.in -n 16 -m 10 -v 6.8 -x ph.x -o '-nk 1 -nd 1' -t 4-0 -l 30