Molpro
Overview
Molpro is a comprehensive system of ab initio programs for advanced molecular electronic structure calculations
2019.2.0, 2018.2.0 & 2015.1.27 OpenMP are installed on the CSF3. Multi-node parallelism using MPI is supported by this version (though there are no multi-node resources in CSF3 yet).
Restrictions on use
This software is restricted to a specific research group. Please cite the software when used in your research.
Set up procedure
To access the software you must load one of the following modulefiles in your jobscript:
module load apps/binapps/molpro/2021.2.1_mpipr module load apps/binapps/molpro/2021.2.1_sockets module load apps/binapps/molpro/2021.1.0_omp module load apps/binapps/molpro/2018.2.0_omp module load apps/binapps/molpro/2015.1.27_omp module load apps/binapps/molpro/2019.2.0_omp
Running the application
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 which will run the actual molpro binary molpro.exe with the requested number of cores. To see the available options run
molpro -h
on the login node. But please do NOT run simulations on the login node.
Serial batch job submission
Make sure you have your input file in the current directory and then create a jobscript in that directory. For example:
#!/bin/bash --login #$ -S /bin/bash #$ -cwd # Job will run from the current directory module load apps/binapps/molpro/2018.2.0_omp molpro args
Submit the jobscript using:
qsub scriptname
where scriptname is the name of your jobscript.
Single-node Parallel batch job submission
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.
Make sure you have your input file in the current directory and then create a jobscript in that directory. For example:
#!/bin/bash --login #$ -S /bin/bash #$ -cwd # Job will run from the current directory #$ -pe smp.pe 8 # Number of cores (max 32) module load apps/binapps/molpro/2018.2.0_omp # Run molpro with multiple MPI processes on a single node # $NSLOTS is automatically set to the number of cores set above molpro -n $NSLOTS args ### OR ### # Run molpro.exe with multiple threads (using OpenMP) on a single node. # Note, running the molpro helper script always tries to start MPI # processes. molpro.exe -t $NSLOTS args
Submit the jobscript using:
qsub scriptname
Multi-node Parallel batch job submission – not available on CSF3 at the moment
A multi-node parallel job must use the MPI method of starting molpro.
Make sure you have the modulefile loaded then create a batch submission script, for example:
#!/bin/bash --login #$ -S /bin/bash #$ -cwd # Job will run from the current directory #$ -pe ??????.pe ?? # Minimum of 48 cores, must be a multiple of 24 molpro -n $NSLOTS args
Submit the jobscript using:
qsub scriptname
Experimental Multi-node Parallel Job – not applicable to CSF3 at the moment
It is also possible to start the molpro.exe directly with mpirun as we do with other MPI applications. In this case you must load an MPI module file. For example:
# This is suitable for fully-populated nodes (where you are using all cores on the node) module load mpi/intel-14.0/openmpi/1.8.3m-ib module load apps/binapps/molpro/2015.1.0
Then submit a batch job containing:
#!/bin/bash --login #$ -S /bin/bash #$ -cwd # Job will run from the current directory #### See previous example for other PEs #$ -pe ?????.pe ??? # Minimum of 48 cores, must be a multiple of 24 # We start the molpro.exe with mpirun: mpirun -n $NSLOTS molpro.exe args
Further info
Updates
None.