VASP

The Vienna Ab initio Simulation Package is an atomic-scale materials modelling program, (electronic structure calculations, from first principles). It is available through the Compute Canada software stack.

Licensing

If you wish to use the pre-built CC VASP binaries on Niagara, you must first write to Compute Canada support] requesting access to VASP with the following information:

• Include license holder (your PI) information:
  1. Name
  2. Email address
  3. Department and institution (university).
• Include license information:
  1. Indicate the version of VASP license (VASP version 4 or version 5).
  2. The license number.

If you are licensed for version 5 you may also use version 4, but a version 4 license does not permit you to use version 5.

Running using the Niagara installation

Ansys 19.0

Commercial modules can only be accessed using the 'module use' command.

module use /scinet/niagara/software/commercial/modules
module load ansys/19.0

Programs available:

• fluent
• ansysedt
• mapdl
• ...

Setting up your .mw directory

Ansys will attempt to write to your $HOME/.mw directory. This will work when you are testing your workflow on the login nodes, because they can write to $HOME. However, recall that the compute nodes cannot write to the /home filesystem. If you attempt to run Ansys from a compute node using the default configuration, it will fail because Ansys cannot write to $HOME/.mw.

The solution is to create an alternative directory called $SCRATCH/.mw, and create a soft link from $HOME/.mw to $SCRATCH/.mw:

mkdir $SCRATCH/.mw
ln -s $SCRATCH/.mw $HOME/.mw

This will fool Ansys into thinking it is writing to $HOME/.mw, when in fact it is writing to $SCRATCH/.mw. This command only needs to be run once.

Running ansys190

Example submission script for a job running on 4 nodes, with max walltime of 11 hours:

#!/bin/bash
#SBATCH --nodes=2
#SBATCH --ntasks-per-node=40
#SBATCH --time=11:00:00
#SBATCH --job-name test

module use /scinet/niagara/software/commercial/modules
module load ansys/19.0

# DIRECTORY TO RUN - $SLURM_SUBMIT_DIR is directory job was submitted from
cd $SLURM_SUBMIT_DIR

machines=`srun bash -c 'hostname -s' | sort | uniq | awk '{print $1 ":" 40}' | paste -s -d ':'`
ansys190 -b -j JOBNAME -ppf aa_r -dis -machines $machines -i ansys.in

Running using the CC installation

Ansys 19.0

To access the CC software stack you must unload the Niagara stack.

module load CCEnv
module load ansys/19.0

You can run the script given in the previous section by substituting the previous module commands with the above two.