You can use any text editor to create the appropriate input files for Quantum ESPRESSO.
How to Run Quantum ESPRESSO from the UCLA Grid Portal
How to Run Quantum ESPRESSO from the Cluster Login Node using the Queue Scripts
The following queue scripts are available for Quantum ESPRESSO:
They all set up a parallel run for any code in the Quantum ESPRESSO suite of codes.
How to Run Quantum ESPRESSO from the Cluster Login Node Using UGE Commands
See Running a Batch Job for guidelines to follow to create the required UGE command file. Alternatively, you could create an UGE command file with one of the queue scripts listed above. After saving the command file, you can modify it if necessary. See Commonly-Used UGE Commands for a list of the most commonly used UGE commands.
You may want to run Quantum ESPRESSO interactively to test your input desk.
- Use qrsh to obtain an interactive session.
- At the compute node shell prompt, enter:
/u/local/bin/set_qrsh_env.shfor bash shell users, or
/u/local/bin/set_qrsh_env.cshfor tcsh shell users to add PE_HOSTFILE and other UGE variables to your environment.
module load quantum-espresso
mpiexec -n $NSLOTS QE executable -inp input file
where QE executable is a quantum ESPRESSO executable, and input file is the name of your input file.