Xsuite on HPC

Xsuite singularity images

  • AMD Radeon GPU image
  • NVIDIA GPU image

Usage example

# login to HPC
ssh virgo.hpc.gsi.de
# start an interactive session for testing
srun -p debug --pty -- singularity exec /lustre/hes/pniederm/img-xsuite/xsuite.sif bash

Singularity> # List the GPUs (gfx906/gfx908 is the AMD Radeon Instinct MI50/MI100)
Singularity> python3 -c 'import xobjects as xo;xo.ContextPyopencl.print_devices()'
Context 0: AMD Accelerated Parallel Processing
Device 0.0: gfx906:sramecc+:xnack-
Context 1: Portable Computing Language
Device 1.0: pthread-AMD EPYC 7551 32-Core Processor

Singularity> # example from https://xsuite.readthedocs.io/en/latest/singlepart.html
Singularity> /xsuite/example.py cpu
Tracking completed in: 2.285 s
Singularity> /xsuite/example.py opencl 0.0
Tracking completed in: 0.094 s

For job submission the Launch helper scripts might be useful.

See Create singularity image for instructions on how the images were created.