CASINO

Category: Science Apps-Electronic Structure

Description

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.

Use

Load the casino module. This sets the QMC_ARCH and QMC_ID environment variables, and adds Casino to your path. Change to the directory with the input files (this must be on Lustre), and use runqmc.

There are several options to runqmc some of which are required:

-account

Specify the account to charge the job to (required).

-nnodes

If -tpn is unset, specify the number of MPI tasks to use. This must be a multiple of 12

If -tpn is set, specify the number of nodes to use.

• -tpn n specifies to run n MPI tasks per node.

-time

Set the walltime. This may be:

• hh:mm:ss: set a custom time of hh hours, mm minutes and ss seconds.
• test: 15 minutes
• short: 3 hours
• medium: 6 hours
• long: 12 hours

module load casino
cd /lustre/scratch/$USER/casino_runs/h2/
runqmc -account= [-nnodes=3 -tpn=12]

Support

This package has the following support level : Supported

Available Versions

Version	Available Builds
	pgi	intel	gnu	Other
2.5			cnl3.1_gnu4.6.1 u