{
  "name": "LAMMPS melt",
  "summary": "in.melt ~10 steps",
  "containers": [
    "lammps/2026.09"
  ],
  "steps": [
    {
      "id": "s1",
      "kind": "slurm-cpu",
      "name": "melt",
      "script": "jobs/s1.sh",
      "after": [],
      "container": "lammps/2026.09",
      "use_slurm": false,
      "copies": [],
      "shape": {
        "cpus": 2,
        "mem": "4G",
        "nodes": 1
      }
    }
  ],
  "files": {
    "jobs/s1.sh": "#!/bin/bash\napptainer exec /tmp/image.sif lmp -in in.melt\n",
    "in.melt": "units lj\natom_style atomic\nlattice fcc 0.8442\nregion box block 0 5 0 5 0 5\ncreate_box 1 box\ncreate_atoms 1 box\nmass 1 1.0\nvelocity all create 1.44 87287 loop geom\npair_style lj/cut 2.5\npair_coeff 1 1 1.0 1.0 2.5\nneighbor 0.3 bin\nneigh_modify delay 0 every 20 check no\nfix 1 all nve\nthermo 5\nrun 10\n"
  },
  "spans": []
}