SOF-7806: add LAMMPS+MatterSim example #22
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pranabdas
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Dec 30, 2025
lammps/mattersim/job.pbs
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| export APPTAINERENV_PREPEND_PATH=/export/compute/software/libraries/nvhpc-25.3-cuda-12.8/Linux_x86_64/25.3/cuda/bin | ||
| export APPTAINERENV_LD_LIBRARY_PATH=/export/compute/software/libraries/nvhpc-25.3-cuda-12.8/Linux_x86_64/25.3/cuda/lib64:\${LD_LIBRARY_PATH} | ||
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| apptainer exec --nv --bind /export,/cluster-001-share /cluster-001-home/pranab/nanolabo/nanolabo-mattersim.sif lammps_gnnp -i lammps.in |
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Remember to update the image path before merging. Also, once modulefiles are implemented, remove APPTAINERENV_* vars.
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