{"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":"2024-01-22T17:34:46","modified_gmt":"2024-01-22T17:34:46","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#$ -cwd               # App will run from current directory\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 qsub jobscript.sh<\/code>, where jobscript.sh<\/code> is the name of your batch script.<\/p>\n
Single node parallel batch job submission (2-32 cores)<\/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#$ -cwd               # App will run from current directory\r\n#$ -pe smp.pe 8       # Request 8 cores\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 qsub jobscript.sh<\/code>, where jobscript.sh<\/code> is the name of your batch script.<\/p>\n
Multi-node parallel batch job submission (multiples of 24 cores, minimum 48)<\/h3>\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 the mpi-24-ib.pe<\/code> parallel environment:<\/p>\n
\r\n#!\/bin\/bash --login\r\n#$ -cwd                # App will run from current directory\r\n#$ -pe mpi-24-ib.pe 48 # Request 48 cores (2 nodes)\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 qsub jobscript.sh<\/code>, where jobscript.sh<\/code> is the name of your batch script.<\/p>\n
Further info<\/h2>\n