25 lines
624 B
Bash
Executable File
25 lines
624 B
Bash
Executable File
#!/bin/sh
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cat > example.py <<EOF
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from pylammps import *
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lmp = lammps_open_no_mpi(0,None,None)
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ver = lammps_version(lmp)
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lammps_command(lmp, "units real")
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lammps_command(lmp, "lattice fcc 2.5")
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lammps_command(lmp, "region box block -5 5 -5 5 -5 5")
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lammps_command(lmp, "create_box 1 box")
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lammps_command(lmp, "create_atoms 1 box")
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print("LAMMPS version ",ver)
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print("Number of created atoms: %g" % lammps_get_natoms(lmp))
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print("Current size of timestep: %g" % doublep_value(void_to_double(lammps_extract_global(lmp,'dt'))))
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lammps_close(lmp)
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EOF
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PYTHONPATH=$PWD:${PYTHON_PATH-PWD}
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export PYTHON_PATH
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python example.py
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