Category: Science Apps-Electronic Structure
CASINO is a code for performing quantum Monte Carlo (QMC) electronic structure calculations for finite and periodic systems, inspired by the code written by Richard Needs and Guna Rajagopal known simply as 'the QMC code'.
For more information, please see the CASINO website.
casino module. This sets the
variables, and adds Casino to your path. Change to the directory with the input files (this must be on Lustre),
There are several options to
runqmc some of which are required:
- Specify the account to charge the job to (required).
-tpnis unset, specify the number of MPI tasks to use. This must be a multiple of 12
-tpnis set, specify the number of nodes to use.
-tpn nspecifies to run
nMPI tasks per node.
- Set the walltime. This may be:
hh:mm:ss: set a custom time of
test: 15 minutes
short: 3 hours
medium: 6 hours
long: 12 hours
module load casino cd /lustre/scratch/$USER/casino_runs/h2/ runqmc -account=
This package has the following support level : Supported