Containerfile

[sinha-r]

Containerfile to run WarpX at NERSC

To Do

• GPU-aware MPI is needed: we need to use shifter instead of podman
• heFFTe has been disabled as of now due to compilation errors (this can be skipped for now and added in a follow-up PR later on, we do not use heFFTe extensively yet)

[ax3l]

Do we need to do anything to get GPU-Aware MPI on Perlmutter to run?
Vanilla without containers, I have to set this to tell the Cray compiler wrappers to get it right:

# necessary to use CUDA-aware MPI and run a job
export CRAY_ACCEL_TARGET=nvidia80

Since we compile with GCC here, I am not sure how to do it.

[ax3l]

To test: we could use -devel to build all dependencies but then copy their artifacts in the -runtime image. To check if those are much smaller or not.

[ax3l]

This is a developer container for now.

Will expand in follow-up PRs to create also a user-image from it that can be used right away without compiling WarpX inside it first.