CRYSTAL

Licensing and Access

CRYSTAL is licensed software. Please see the CRYSTAL web page for details. Users who wish to access the CRYSTAL package should submit a request via SAFE with their CRYSTAL license details.

Running CRYSTAL

To run CRYSTAL you need to load the correct module inside your job submission script:

module load crystal

Once the module has been added the CRYSTAL executables are available as:

  • MPPcrystal
  • Pcrystal

and the properties executables as:

  • Pproperties
  • properties

Please note the input file must be named as INPUT.

An example CRYSTAL job submission script is shown below.

#!/bin/bash --login
#PBS -N crystal_job

# Select 128 nodes (maximum of 3072 cores)
#PBS -l select=128
#PBS -l walltime=03:00:00

# Make sure you change this to your budget code
#PBS -A budget

# Make sure any symbolic links are resolved to absolute path
export PBS_O_WORKDIR=$(readlink -f $PBS_O_WORKDIR)

# Change to the directory that the job was submitted from
cd $PBS_O_WORKDIR

# Load the CRYSTAL module
module add crystal

# Please note the input file must be called INPUT.
aprun -n 3072 MPPcrystal

Running the properties code

An example script to run the parallel properties program would be:

#!/bin/bash --login
#PBS -N crystal_job

# Select 8 nodes (maximum of 192 cores)
#PBS -l select=8
#PBS -l walltime=03:00:00

# Make sure you change this to your budget code
#PBS -A budget

# Make sure any symbolic links are resolved to absolute path
export PBS_O_WORKDIR=$(readlink -f $PBS_O_WORKDIR)

# Change to the directory that the job was submitted from
cd $PBS_O_WORKDIR

# Load the CRYSTAL module
module add crystal

# Please note the input file must be called INPUT.
aprun -n 192 Pproperties