QE on the local cluster

Last updated: Fri Jun 23, 2023 - Fixed instructions from 2023-02-20 based on Ubuntu 22.04, which was installed in all Sysnet-owned workstations in Fall 2022.

• Download the latest version from epw-code.org or clone from GitLab.

• Unpack and configure QuantumEspresso using tar xvfz q-e/ then move into the new folder with cd q-e/

• Make sure to load all required modules. Do the following in order:

  • issue module purge to start from a clean state.

    • If module command is not available, refer to this help page for instructions.

  • issue module load intel to be able to load compiler modules.

  • issue module load compiler to get access to ifort and icc.

  • issue module load mpi to load MPI modules.

    • As of 23 Jun 2023, neither mpich2 nor openmpi is available to load.

  • issue module load mkl to load libraries.

• Issue ./configure

• Check make.inc file if the correct compilers are selected

• Issue make epw

NOTE: When executing QuantumEspresso, the same module files have to be loaded as when you compiled it.