Doc: WarpX no-MPI Perlmutter Container

[ax3l]

A container for WarpX on GPU on Perlmutter without MPI support.

Used as base image for SYNAPSE for now BLAST-AI-ML/synapse#279

To Do

• Build all WarpX dims
• Add HDF5
• Add more Python packages for analysis/db
• Builds
• Ensure it runs on Perlmutter (1 GPU only):

cd ~/src/warpx/Examples/Physics_applications/laser_acceleration

# executable
podman-hpc run --rm --gpu -v $PWD:/opt/pwd -it registry.nersc.gov/m558/superfacility/warpx-perlmutter-nompi:25.11 warpx.rz /opt/pwd/inputs_base_rz

# Python
podman-hpc run --rm --gpu -v $PWD:/opt/pwd -it registry.nersc.gov/m558/superfacility/warpx-perlmutter-nompi:25.11 /opt/pwd/inputs_test_rz_laser_acceleration_picmi.py

• Publish as registry.nersc.gov/m558/superfacility/warpx-perlmutter-nompi:25.11

[EZoni]

Amazing, thanks for this PR (and for #6389, which I had missed).

Here's the diff between the MPI Containerfile and the no-MPI Containerfile:

2c2
< #   podman build --build-arg NJOBS=6 -t warpx-perlmutter .
---
> #   podman build --build-arg NJOBS=6 -t warpx-perlmutter-nompi .
5c5
< # WarpX executables are installed in /usr/bin/
---
> # WarpX executables are installed in /opt/warpx/bin
9c9
< #   podman-hpc run --rm --gpu --cuda-mpi --nccl -v $PWD:/opt/pwd -it registry.nersc.gov/m558/superfacility/warpx-perlmutter:latest warpx.2d /opt/pwd/inputs_base_2d
---
> #   podman-hpc run --rm --gpu -v $PWD:/opt/pwd -it registry.nersc.gov/m558/superfacility/warpx-perlmutter-nompi:latest warpx.2d /opt/pwd/inputs_base_2d
13c13
< #     podman run ... ${INPUTS} ${GPU_AWARE_MPI}" \
---
> #     podman run ... ${INPUTS}" \
52,53d51
< # Perlmutter MPICH: cray-mpich/8.1.30 based on MPICH 3.4a2
< # Ubuntu 22.04 ships MPICH 4.0, so we build from source
73a72
>         libhdf5-dev             \
81,109d79
< # Install MPICH 3.4 support from source
< #   after https://docs.nersc.gov/development/containers/shifter/how-to-use/#using-mpi-in-shifter
< # Note:
< #   w/o GPUdirect here, because we will swap out the MPI binaries on Perlmutter using a Podman-HPC
< #   plugin (--mpi/--cuda-mpi). This only works if we do NOT build GPUdirect here, this we skip:
< #     --with-ch4-shmmods=posix,gpudirect
< # Perlmutter MPICH: cray-mpich/8.1.30 based on MPICH 3.4a2
< # TODO: install libfabric from source and depend on it (or expose where embedded libfabric gets installed)
< ARG mpich=3.4.3
< ARG mpich_prefix=mpich-$mpich
< 
< RUN \
<     curl -Lo $mpich_prefix.tar.gz https://www.mpich.org/static/downloads/$mpich/$mpich_prefix.tar.gz && \
<     tar xzf $mpich_prefix.tar.gz                                            && \
<     cd $mpich_prefix                                                        && \
<     FFLAGS=-fallow-argument-mismatch FCFLAGS=-fallow-argument-mismatch         \
<       ./configure                                                              \
<         --disable-fortran                                                      \
<         --prefix=/opt/warpx                                                    \
<         --with-device=ch4:ofi                                               && \
<     make -j ${NJOBS}                                                        && \
<     make install                                                            && \
<     make clean                                                              && \
<     cd ..                                                                   && \
<     rm -rf ${mpich_prefix}*
< 
< RUN /sbin/ldconfig
< # ENV MPICH_GPU_SUPPORT_ENABLED=1
< 
131d100
< # TODO: install libfabric from source and depend on it (or expose where MPICH-embedded libfabric gets installed)
145a115
>           -DADIOS2_USE_MPI=OFF     \
212a183
>         openpmd-viewer   \
244c215
<         -DWarpX_DIMS="2;RZ"         \
---
>         -DWarpX_DIMS="1;2;RZ;3"     \
245a217
>         -DWarpX_MPI=OFF             \
257a230
>     ln -s /opt/warpx/bin/warpx.1d* /opt/warpx/bin/warpx.1d  && \
259c232,233
<     ln -s /opt/warpx/bin/warpx.rz* /opt/warpx/bin/warpx.rz
---
>     ln -s /opt/warpx/bin/warpx.rz* /opt/warpx/bin/warpx.rz  && \
>     ln -s /opt/warpx/bin/warpx.3d* /opt/warpx/bin/warpx.3d
275a250
>         libhdf5-103-1       \

I was wondering if we could/should smoothen some of the differences, e.g.:

• -DWarpX_DIMS="2;RZ" in the MPI Containerfile v. -DWarpX_DIMS="1;2;RZ;3" in the no-MPI Containerfile: Why don't we build all dims in both cases?
• openpmd-viewer is only installed in the no-MPI Containerfile: Why isn't it installed in the MPI case as well?
• # WarpX executables are installed in /usr/bin/ in the MPI Containerfile v. # WarpX executables are installed in /opt/warpx/bin in the no-MPI Containerfile: Do we install in different paths or is one of the comments simply outdated?