Glotzer lab membersΒΆ

Members of the Glotzer lab can install precompiled packages. Follow the instructions in Installing packages to install the latest stable release using the following channel paths and module versions:

HPC resource

Channel location

Module versions

UMich Great Lakes:

file://nfs/turbo/glotzer/software/conda

 
module load gcc/10.3.0 openmpi/4.1.6 cuda/12.3.0

Purdue ANVIL:

file://anvil/projects/x-dmr140129/software/conda

 
module load gcc/11.2.0 openmpi/4.1.6

NCSA Delta:

file://projects/bbgw/software/conda

 
module load gcc/11.4.0 openmpi/4.1.6 cuda/12.3.0

OLCF Frontier:

file://ccs/proj/mat110/software/frontier/conda

 
module load PrgEnv-gnu rocm/5.4.3
module unload darshan-runtime

OLCF Andes:

file://ccs/proj/mat110/software/andes/conda

 
module load gcc/10.3.0 openmpi/4.1.2

Frontier

Individual users should install conda-compatible environments in their home directory on Frontier. Importing Python packages from this environment will be very slow with large node count jobs. To improve performance, generate a tar file from the environment and store it on Orion.

Important

Repeat this step after you install or update packages with {{ package-manager }}.

$ tar --directory {{ environment-path }} -cf ${MEMBERWORK}/mat110/conda-env.tar .

Tip

Collaborative projects may maintain a single copy of the software in the shared project directory: /ccs/proj/mat110/software/frontier/{{ subproject-name }}.

Collaborative projects may also utilize a single cached conda-env.tar:

$ tar --directory /ccs/proj/mat110/software/frontier/{{ subproject-name }} \
  -cf ${PROJWORK}/mat110/software/{{ subproject-name} }/conda-env.tar .

Use the following lines in your job scripts (or interactively with salloc) to load the environment into NVME and execute software from there:

#SBATCH -C nvme

module load PrgEnv-gnu rocm/5.4.3
module unload darshan-runtime

export CONDA_ENV_ROOT=/mnt/bb/${USER}/conda-env
srun --ntasks-per-node 1 mkdir ${CONDA_ENV_ROOT}
srun --ntasks-per-node 1 tar --directory ${CONDA_ENV_ROOT} -xpf \
      ${MEMBERWORK}/mat110/conda-env.tar
#     ${PROJWORK}/mat110/software/{{ subproject-name }}/conda-env.tar # For use with shared projects.

export PATH=${CONDA_ENV_ROOT}/bin:$PATH

srun {srun options} command arguments

Note

The above script has been tested on environments with all packages installed into base. You may need to set additional environment variables or source activation scripts to activate conda environments within this directory.