NCSA DeltaAI

The NCSA DeltaAI documentation can be found  here .

Logging In

To log in, do ssh UserName@dtai-login.delta.ncsa.illinois.edu

Account Info

  • Run quota on the login node to see which projects you have access to and the corresponding directories
  • Run accounts on the login node to get the account names you have access to and the remaining hours

Setup

Bashrc

Add the following to your ~/.bashrc. Here, it assumes that we are working out of the bems project allocation.
export WORK=/work/nvme/bems/$USER
export PROJECT=/projects/bems/$USER
export SHARED=/projects/bems/shared
export SOFTWARE=$SHARED/software
module use --append $SHARED/modulefiles

File Management

Shared software can be found at /projects/bems/shared/software
The DeltaAI documentation does a thorough job describing the different  file systems .
  • Run calculations out of /work/nvme/<project>/$USER
  • You have a /projects/<project>/$USER directory for sharing data with others.
  • You have a home directory (/u/$USER) that is meant for storing software and scripts, but calculations are not run here.
Note: The work and projects directories are not backed up. This means you must have a backup plan in place. Syncing data to one of our cloud services using Syncovery on your local machine would be wise.

Job Submission

VASP

#!/bin/bash
#SBATCH --nodes=1
#SBATCH --gpus-per-node=1
#SBATCH --mem=90g
#SBATCH --ntasks-per-node=1
#SBATCH --cpus-per-task=1
#SBATCH --partition=ghx4
#SBATCH --time=00:30:00
#SBATCH --job-name=test
#SBATCH --account=bems-dtai-gh

source ~/.bashrc
module load vasp/6.5.1_gpu

export MSGSIZE=16777216
export ITERS=400

srun vasp_std > vasp.out # or vasp_gam for 1x1x1 k-point

Jobflow-Remote

See  🤖⁠⁠JFR Setup on NCSA DeltaAI⁠  for setting up Jobflow-Remote on DeltaAI.

Atomate2

See  ⚛️⁠⁠Running Atomate2 on DeltaAI⁠  for how to run Atomate2 on DeltaAI.

Data Transfers

To transfer data off of DeltaAI, the best option is to use  Globus . Log onto Globus, go to the File Manager, and for the left-hand side "Collection" select "NCSA Delta". Log in with your NCSA credentials. Then set the folder you want to transfer as the left-hand side Path. Repeat the process for the destination, using the appropriate "Princeton TigerData - ROSENGROUP" collection. Then start the transfer from left to right, and it will take care of it for you in the background.