4. Contact Us
Quantum Espresso 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.
Step 1: Please register to UTM HPC Account
Step 2: HPC admin (email@example.com) will sent HPC account to your email.
Submit a Espresso job
In the example below the input files si.scf.cg.in will be run after submit a job using PBS script, pbs-script. For example, create a submission script file called pbs-script that contains the lines below. This example requests one node and four processor cores.
#PBS -N espresso_test
#PBS -l nodes=1:ppn=4
# You must have your own copies of the pseudopotential files
# You can get them from http://www.quantum-espresso.org/pseudo.php
# Define $PSEUDO_DIR to be where you stored them
#setenv PSEUDO_DIR ~/pseudo
#environment for fftw3 libraries
#environment for intel libraries
mpirun $PROGRAM < $INP_FILE > si.scf.cg.out
Transfering Files & Submitting Job
Then, upload the submission script above and your input file to the HPC using WinSCP tool. To submit a job, please using a Putty tool and run the command below. How to access the HPC server, please go to our New User Guide page.
Submit the Espresso submission job to the queue:
Users can submit the job using two options as below. The pbs-script name below is the name of your submission script.
|qsub -q bigmem pbs-script|
|qsub -q hpc pbs-script|
Any problem about HPC, please email to firstname.lastname@example.org or our facebook (Espresso)