Quantum ESPRESSO is a materials modeling program designed for nanoscale materials simulations and electronic structure computation.
Using Quantum ESPRESSO on RCC Resources
Quantum ESPRESSO does not require any module files to be loaded, but any Quantum ESPRESSO command has
qe_ prepended, so
pp.x will be
qe_pp.x on RCC resources. Additionally, the
GNU OpenMPI module must be loaded for parallel execution. All Quantum ESPRESSO internal packages are installed:
PWscf (PW), Plane-Wave Self-Consistent Field CP (CPV), Car-Parrinello Molecular Dynamics PostProc (PP), post-processing and analysis Tools PHonon, phonons with Density-Functional Perturbation Theory PWneb (NEB), Nudged Elastic Band
Documentation for these packages can be found here. When running Quantum EXPRESSO, the mpirun command will be similar to the following form:
mpirun -np [number of processors] qe_pw.x -npool [processors per pool] -inp [input file]
So if we wanted to run 16 processors with 4 processors per pool, we would use
mpirun -np 16 qe_pw.x -npool 4 -inp [input file]
qe_pw.x executable can be replaced with another package's executable such as
qe_neb.x. More options and explanations are available here.