{"id":5296,"date":"2021-03-29T16:37:40","date_gmt":"2021-03-29T15:37:40","guid":{"rendered":"http:\/\/ri.itservices.manchester.ac.uk\/csf3\/?page_id=5296"},"modified":"2026-05-05T14:55:42","modified_gmt":"2026-05-05T13:55:42","slug":"quantum-espresso","status":"publish","type":"page","link":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/software\/applications\/quantum-espresso\/","title":{"rendered":"Quantum Espresso"},"content":{"rendered":"
\nIf you are a windows user – please ensure you create your jobscript ON THE CSF directly using gedit<\/a>. This will prevent your job going into error (Eqw). Text files created on windows have hidden characters that linux cannot read. For further information please see the guide to using the system from windows<\/a>, in particular the section about text & batch submission script files<\/a><\/em>.\n<\/div>\n

Overview<\/h2>\n

Quantum Espresso is a suite of applications for performing electronic structure calculations using Density Functional Theory (DFT). At its core are two principal applications, PWscf and CP, for performing plane wave self-consistent field calculations and Carr-Parrinello molecular dynamics respectively. There are also applications for studying properties such as phonons and excitation spectra, as well as chemical reaction pathways.<\/p>\n

Set up procedure<\/h2>\n
\r\nmodule load apps\/intel-17.0\/quantum-espresso\/6.4\r\nmodule load apps\/intel-18.0\/quantum-espresso\/6.7\r\n<\/pre>\n
Running the application<\/h2>\n
Serial batch job submission<\/h3>\n
The following batch script will launch a serial job and run the PWscf application, pw.x<\/code>:<\/p>\n
\r\n#!\/bin\/bash --login\r\n#SBATCH -p serial\r\n#SBATCH -t 0-1\r\n\r\nmodule load apps\/intel-18.0\/quantum-espresso\/6.7\r\n\r\npw.x myqejob.in > myqejob.out\r\n<\/pre>\n
Submit the job to the queue by running sbatch jobscript.sh<\/code>, where jobscript.sh<\/code> is the name of your batch script.<\/p>\n
Single node parallel batch job submission<\/h3>\n
The following batch script will request 8 cores and again run pw.x<\/code>. To use multiple processes we need to launch the application with mpirun<\/code>:<\/p>\n
\r\n#!\/bin\/bash --login\r\n#SBATCH -p multicore  # (or --partition=) Job will use the compute nodes reserved for parallel jobs.\r\n#SBATCH -n 8          # (or --ntasks=) Number of cores to use.\r\n#SBATCH -t 0-1        # This is the wallclock time limit. 0-1 is 1 hour. Job will be terminated if\r\n                      # still running after after 1 hour.\r\n\r\nmodule load apps\/intel-18.0\/quantum-espresso\/6.7\r\n\r\nmpirun pw.x myqejob.in > myqejob.out # No need to specify -np<\/code>, mpirun will detect this\r\n<\/pre>\n
Again submit the job to the queue by running sbatch jobscript.sh<\/code>, where jobscript.sh<\/code> is the name of your batch script.<\/p>\n
Multi-node parallel batch job submission<\/h3>\n
You need to have a hpcpool account code to do this, if you do not know what this is, start with the single node parallel batch job submission above.<\/p>\n
Large DFT jobs can be very demanding, requiring the aggregate CPU resources and RAM of multiple nodes. The application is launched in exactly the same manner as before, but this time we request multiple nodes:<\/p>\n
\r\n#!\/bin\/bash --login\r\n#SBATCH -p hpcpool        # The \"partition\" - named hpcpool\r\n#SBATCH -N 4              # (or --nodes=) Minimum is 4, Max is 32. Job uses 32 cores on each node.\r\n#SBATCH -n 128            # (or --ntasks=) TOTAL number of tasks. Max is 1024.\r\n#SBATCH -t 1-0            # Wallclock limit. 1-0 is 1 day. Maximum permitted is 4-0 (4-days).\r\n#SBATCH -A hpc-proj-name  # Use your HPC project code\r\n\r\nmodule load apps\/intel-18.0\/quantum-espresso\/6.7\r\n\r\nmpirun pw.x myqejob.in > myqejob.out # No need to specify -np<\/code>, mpirun will detect this\r\n<\/pre>\n
Once again submit the job to the queue by running sbatch jobscript.sh<\/code>, where jobscript.sh<\/code> is the name of your batch script.<\/p>\n
Further info<\/h2>\n