{"id":672,"date":"2021-08-10T13:49:49","date_gmt":"2021-08-10T12:49:49","guid":{"rendered":"http:\/\/ri.itservices.manchester.ac.uk\/csf4\/?page_id=672"},"modified":"2021-08-10T16:22:30","modified_gmt":"2021-08-10T15:22:30","slug":"molpro","status":"publish","type":"page","link":"https:\/\/ri.itservices.manchester.ac.uk\/csf4\/software\/applications\/molpro\/","title":{"rendered":"Molpro"},"content":{"rendered":"

Overview<\/h2>\n

Molpro<\/a> is a comprehensive system of ab initio programs for advanced molecular electronic structure calculations<\/p>\n

Versions 2021.1.0 (OpenMP) and 2021.2.1 (MPIPR, Sockets) are installed on CSF4.<\/p>\n

Restrictions on use<\/h2>\n

This software is restricted to a specific research group. Please cite<\/a> the software when used in your research.<\/p>\n

Set up procedure<\/h2>\n

To access the software you must load one of the following modulefiles in your jobscript:<\/p>\n

\r\n# Latest version\r\nmodule load molpro\/2021.2.1_mpipr\r\nmodule load molpro\/2021.2.1_sockets\r\n\r\n# Older version\r\nmodule load molpro\/2021.1.0_omp\r\n<\/pre>\n
Running the application<\/h2>\n
Please do not run molpro on the login node. Jobs should be submitted to the compute nodes via batch. Molpro is supplied with a script named molpro<\/code> which will run the actual molpro binary molpro.exe<\/code> with the requested number of cores. To see the available options run<\/p>\n
molpro -h\r\n<\/pre>\n
on the login node. But please do NOT run simulations on the login node.<\/p>\n
Serial batch job submission<\/h3>\n
Make sure you have your input file in the current directory and then create a jobscript in that directory. For example:<\/p>\n
\r\n#!\/bin\/bash --login\r\n#SBATCH -p serial\r\n#SBATCH -n 1\r\n\r\nmodule purge\r\nmodule load molpro\/2021.1.0_omp\r\n\r\nmolpro args<\/em> input.com<\/em>\r\n<\/pre>\n
Submit the jobscript using:<\/p>\n
sbatch scriptname<\/em><\/pre>\n
where scriptname<\/em> is the name of your jobscript.<\/p>\n
Single-node Parallel batch job submission<\/h3>\n
Single-node parallel jobs can be run using MPI (multiple molpro processes are started) or with OpenMP (a single molpro processes is started that runs multiple threads). The results and efficiency of these two methods may be different.<\/p>\n
Make sure you have your input file in the current directory and then create a jobscript in that directory.<\/p>\n
An OpenMP example jobscript:<\/p>\n
\r\n#!\/bin\/bash --login\r\n#SBATCH -p multicore     # Single-node multiple cores\r\n#SBATCH -n 8             # Number of cores (2--40)\r\n\r\nmodule purge\r\nmodule load molpro\/2021.1.0_omp<\/strong>\r\n\r\n# Inform molpro how many OpenMP threads to use\r\nmolpro -t<\/strong> $SLURM_NTASKS args<\/em> input.com<\/em>\r\n<\/pre>\n
A MPI example jobscript:<\/p>\n
\r\n#!\/bin\/bash --login\r\n#SBATCH -p multicore     # Single-node multiple cores\r\n#SBATCH -n 8             # Number of cores (2--40)\r\n\r\nmodule purge\r\nmodule load molpro\/2021.2.1_mpipr<\/strong>\r\n\r\n# Inform molpro how many MPI processes to use\r\nmolpro -n<\/strong> $SLURM_NTASKS args<\/em> input.com<\/em>\r\n<\/pre>\n
Submit the jobscript using:<\/p>\n
\r\nsbatch scriptname<\/em>\r\n<\/pre>\n
where scriptname<\/em> is the name of your jobscript.<\/p>\n
Multi-node Parallel batch job submission<\/h3>\n
A multi-node parallel job must use the MPI method of starting molpro.<\/p>\n
Make sure you have the modulefile loaded then create a batch submission script, for example:<\/p>\n
\r\n#!\/bin\/bash --login\r\n#SBATCH -p multinode     # Multi-node (uses all 40 cores on each node)\r\n#SBATCH -n 80            # Number of cores (must be a multiple of 40)\r\n\r\nmodule purge\r\nmodule load molpro\/2021.2.1_mpipr<\/strong>\r\n\r\n# Inform molpro how many MPI processes to use\r\nmolpro -n<\/strong> $SLURM_NTASKS args<\/em> input.com<\/em>\r\n<\/pre>\n
Submit the jobscript using:<\/p>\n
sbatch scriptname<\/em><\/pre>\n
where scriptname<\/em><\/code> is the name of your jobscript.<\/p>\n
Further info<\/h2>\n