The ARCHER2 Service is not yet available. This documentation is in development.
Quantum Espresso (QE) is an integrated suite of open-source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials.
Using QE on ARCHER2¶
QE is released under a GPL v2 license and is freely available to all ARCHER2 users.
Running parallel QE jobs¶
For example, the following script will run a QE
pw.x job using 4 nodes
The following SLURM script is a draft and requires verification
#!/bin/bash # Request 4 nodes to run a 512 MPI task job with 128 MPI tasks per node. # The maximum walltime limit is set to be 20 minutes. # Remember to replace [budget code] below with your own account code, # e.g. '--account=t01-queenie` #SBATCH --job-name=qe_test #SBATCH --nodes=4 #SBATCH --ntasks=512 #SBATCH --ntasks-per-node=128 #SBATCH --cpus-per-task=1 #SBATCH --time=00:20:00 #SBATCH --account=[budget code] # Load the relevant Quantum Espresso module module load qe/220.127.116.11 srun ... pw.x test_calc.in