Setup Instructions

All handson activity will be on ThetaGPU. Here are instructions that are common for all the lessons.

Using ThetaGPU

  1. Log into Theta, then ssh from there to one of the GPU service nodes
    • Use secure shell with trusted X11 forwarding enabled 
      ssh -l <username> -Y theta.alcf.anl.gov
ssh -Y thetagpusn1  # or thetagpusn2
  2. Copy Installed Software
    • Once you are logged into ThetaGPU, please execute the following instruction to create a local, editable copy of numerical package software. 
      cd ~
rsync -a /eagle/ATPESC2023/EXAMPLES/track-5-numerical .
      • Note 1: do not include a trailing slash, / in the path argument.
      • Note 2: You may be asked periodically throughout the day to re-execute this command to update your local copy if we discover changes are necessary.
  3. Schedue a ThetaGPU compute node for compiles and runs 
    qsub -I -q single-gpu -n 1 -t 60 -A ATPESC2023 --attrs filesystems=home,eagle
    • Note 1: single-gpu queue provides a single GPU and 16 cores - for (max) 60 minutes, we would need to rerun qsub as needed.
    • Note 2: One cannot (compile or) run the binaries on the frontends theta, thetagpusn1 or thetagpusn2. Use the allocated node for such usage.
    • Note 3: ThetaGPU job scheduling policies document
    • Note 4: To enable X windows for visualization on the compute node, you can open a new terminal and login to the allocated compute node by doing ssh -Y thetagpuXY (thetagpuXY is your compute node id)
  4. Load the required MPI, blas, lapack modules 
    module load openmpi/openmpi-4.1.4_ucx-1.12.1_gcc-9.4.0 aocl/blis/blis-3.2 aocl/libflame/libflame-3.2

Miscellaneous ssh instructions

Usig ssh control master feature helps with repeated access to theta. For this, one can add (say on your laptop) the following to ~/.ssh/config 

Host theta.alcf.anl.gov
    Compression yes
    ForwardX11 yes
    ForwardX11Trusted yes
    ControlMaster auto
    ControlPersist 12h
    ControlPath ~/.ssh/%r@theta.alcf.anl.gov:%p

With this setup - the first time you login theta.alcf.anl.gov - you need to provide passwd. But subsequent ssh/scp/sftp will go through this control master - and not ask for passwd

Beyond that, you may also want to have a look at…